# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ca5b6a2-bb2a-4ac9-8884-bb88d80ceffa/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for K2Ge8O17 / Pnma (62) / materials id 4698](https://mdr.nims.go.jp/datasets/78f4e185-1f2c-473b-8299-00148df54fcf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.502440180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826118940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.558118300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.179867560000000, 0.031378370000000, 0.394218610000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.820132440000000, 0.531378370000000, 0.605781390000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.679867560000000, 0.468621630000000, 0.105781390000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.320132440000000, 0.968621630000000, 0.894218610000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.820132440000000, 0.968621630000000, 0.605781390000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.179867560000000, 0.468621630000000, 0.394218610000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.320132440000000, 0.531378370000000, 0.894218610000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.679867560000000, 0.031378370000000, 0.105781390000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.095098070000000, 0.988978160000000, 0.191145570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.904901930000000, 0.488978160000000, 0.808854430000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.595098070000000, 0.511021840000000, 0.308854430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.404901930000000, 0.011021840000000, 0.691145570000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.904901930000000, 0.011021840000000, 0.808854430000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.095098070000000, 0.511021840000000, 0.191145570000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.404901930000000, 0.488978160000000, 0.691145570000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.595098070000000, 0.988978160000000, 0.308854430000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.359874840000000, 0.047806890000000, 0.503562710000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.640125160000000, 0.547806890000000, 0.496437290000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.859874840000000, 0.452193110000000, 0.996437290000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.140125160000000, 0.952193110000000, 0.003562710000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.640125160000000, 0.952193110000000, 0.496437290000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.359874840000000, 0.452193110000000, 0.503562710000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.140125160000000, 0.547806890000000, 0.003562710000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.859874840000000, 0.047806890000000, 0.996437290000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.997846180000000, 0.950082590000000, 0.357220580000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.002153820000000, 0.450082590000000, 0.642779420000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.301129740000000, 0.433340760000000, 0.121165910000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.497846180000000, 0.549917410000000, 0.142779420000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.002153820000000, 0.049917410000000, 0.642779420000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.997846180000000, 0.549917410000000, 0.357220580000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.502153820000000, 0.450082590000000, 0.857220580000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.497846180000000, 0.950082590000000, 0.142779420000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.364822360000000, 0.937465140000000, 0.308992870000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.635177640000000, 0.437465140000000, 0.691007130000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.864822360000000, 0.562534860000000, 0.191007130000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.135177640000000, 0.062534860000000, 0.808992870000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.635177640000000, 0.062534860000000, 0.691007130000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.364822360000000, 0.562534860000000, 0.308992870000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.135177640000000, 0.437465140000000, 0.808992870000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.864822360000000, 0.937465140000000, 0.191007130000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.511961860000000, 0.250000000000000, 0.150893240000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.488038140000000, 0.750000000000000, 0.849106760000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.011961860000000, 0.250000000000000, 0.349106760000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.988038140000000, 0.750000000000000, 0.650893240000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.646530840000000, 0.250000000000000, 0.456685480000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.353469160000000, 0.750000000000000, 0.543314520000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.146530840000000, 0.250000000000000, 0.043314520000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.853469160000000, 0.750000000000000, 0.956685480000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.849502740000000, 0.250000000000000, 0.151075260000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.150497260000000, 0.750000000000000, 0.848924740000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.349502740000000, 0.250000000000000, 0.348924740000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.650497260000000, 0.750000000000000, 0.651075260000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.662722910000000, 0.250000000000000, 0.254521070000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.337277090000000, 0.750000000000000, 0.745478930000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.162722910000000, 0.250000000000000, 0.245478930000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.837277090000000, 0.750000000000000, 0.754521070000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.167716660000000, 0.250000000000000, 0.640667380000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.832283340000000, 0.750000000000000, 0.359332620000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.667716660000000, 0.250000000000000, 0.859332620000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.332283340000000, 0.750000000000000, 0.140667380000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.801129740000000, 0.433340760000000, 0.378834090000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.198870260000000, 0.933340760000000, 0.621165910000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.301129740000000, 0.066659240000000, 0.121165910000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.698870260000000, 0.566659240000000, 0.878834090000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.198870260000000, 0.566659240000000, 0.621165910000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.801129740000000, 0.066659240000000, 0.378834090000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.698870260000000, 0.933340760000000, 0.878834090000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.502153820000000, 0.049917410000000, 0.857220580000000 ] mass: 15.999400 - symbol: K # 69 coordinates: [ 0.007002340000000, 0.750000000000000, 0.094182260000000 ] mass: 39.098300 - symbol: K # 70 coordinates: [ 0.992997660000000, 0.250000000000000, 0.905817740000000 ] mass: 39.098300 - symbol: K # 71 coordinates: [ 0.507002340000000, 0.750000000000000, 0.405817740000000 ] mass: 39.098300 - symbol: K # 72 coordinates: [ 0.492997660000000, 0.250000000000000, 0.594182260000000 ] mass: 39.098300 - symbol: K # 73 coordinates: [ 0.094797830000000, 0.750000000000000, 0.481493940000000 ] mass: 39.098300 - symbol: K # 74 coordinates: [ 0.905202170000000, 0.250000000000000, 0.518506060000000 ] mass: 39.098300 - symbol: K # 75 coordinates: [ 0.594797830000000, 0.750000000000000, 0.018506060000000 ] mass: 39.098300 - symbol: K # 76 coordinates: [ 0.405202170000000, 0.250000000000000, 0.981493940000000 ] mass: 39.098300 - symbol: Ge # 77 coordinates: [ 0.375321960000000, 0.570675840000000, 0.179068160000000 ] mass: 72.640000 - symbol: Ge # 78 coordinates: [ 0.624678040000000, 0.070675840000000, 0.820931840000000 ] mass: 72.640000 - symbol: Ge # 79 coordinates: [ 0.875321960000000, 0.929324160000000, 0.320931840000000 ] mass: 72.640000 - symbol: Ge # 80 coordinates: [ 0.124678040000000, 0.429324160000000, 0.679068160000000 ] mass: 72.640000 - symbol: Ge # 81 coordinates: [ 0.624678040000000, 0.429324160000000, 0.820931840000000 ] mass: 72.640000 - symbol: Ge # 82 coordinates: [ 0.375321960000000, 0.929324160000000, 0.179068160000000 ] mass: 72.640000 - symbol: Ge # 83 coordinates: [ 0.124678040000000, 0.070675840000000, 0.679068160000000 ] mass: 72.640000 - symbol: Ge # 84 coordinates: [ 0.875321960000000, 0.570675840000000, 0.320931840000000 ] mass: 72.640000 - symbol: Ge # 85 coordinates: [ 0.171855870000000, 0.424158380000000, 0.103339520000000 ] mass: 72.640000 - symbol: Ge # 86 coordinates: [ 0.828144130000000, 0.924158380000000, 0.896660480000000 ] mass: 72.640000 - symbol: Ge # 87 coordinates: [ 0.671855870000000, 0.075841620000000, 0.396660480000000 ] mass: 72.640000 - symbol: Ge # 88 coordinates: [ 0.328144130000000, 0.575841620000000, 0.603339520000000 ] mass: 72.640000 - symbol: Ge # 89 coordinates: [ 0.828144130000000, 0.575841620000000, 0.896660480000000 ] mass: 72.640000 - symbol: Ge # 90 coordinates: [ 0.171855870000000, 0.075841620000000, 0.103339520000000 ] mass: 72.640000 - symbol: Ge # 91 coordinates: [ 0.328144130000000, 0.924158380000000, 0.603339520000000 ] mass: 72.640000 - symbol: Ge # 92 coordinates: [ 0.671855870000000, 0.424158380000000, 0.396660480000000 ] mass: 72.640000 - symbol: Ge # 93 coordinates: [ 0.306584890000000, 0.428718710000000, 0.386433440000000 ] mass: 72.640000 - symbol: Ge # 94 coordinates: [ 0.693415110000000, 0.928718710000000, 0.613566560000000 ] mass: 72.640000 - symbol: Ge # 95 coordinates: [ 0.806584890000000, 0.071281290000000, 0.113566560000000 ] mass: 72.640000 - symbol: Ge # 96 coordinates: [ 0.193415110000000, 0.571281290000000, 0.886433440000000 ] mass: 72.640000 - symbol: Ge # 97 coordinates: [ 0.693415110000000, 0.571281290000000, 0.613566560000000 ] mass: 72.640000 - symbol: Ge # 98 coordinates: [ 0.306584890000000, 0.071281290000000, 0.386433440000000 ] mass: 72.640000 - symbol: Ge # 99 coordinates: [ 0.193415110000000, 0.928718710000000, 0.886433440000000 ] mass: 72.640000 - symbol: Ge # 100 coordinates: [ 0.806584890000000, 0.428718710000000, 0.113566560000000 ] mass: 72.640000 - symbol: Ge # 101 coordinates: [ 0.086622900000000, 0.407702470000000, 0.307145270000000 ] mass: 72.640000 - symbol: Ge # 102 coordinates: [ 0.913377100000000, 0.907702470000000, 0.692854730000000 ] mass: 72.640000 - symbol: Ge # 103 coordinates: [ 0.586622900000000, 0.092297530000000, 0.192854730000000 ] mass: 72.640000 - symbol: Ge # 104 coordinates: [ 0.413377100000000, 0.592297530000000, 0.807145270000000 ] mass: 72.640000 - symbol: Ge # 105 coordinates: [ 0.913377100000000, 0.592297530000000, 0.692854730000000 ] mass: 72.640000 - symbol: Ge # 106 coordinates: [ 0.086622900000000, 0.092297530000000, 0.307145270000000 ] mass: 72.640000 - symbol: Ge # 107 coordinates: [ 0.413377100000000, 0.907702470000000, 0.807145270000000 ] mass: 72.640000 - symbol: Ge # 108 coordinates: [ 0.586622900000000, 0.407702470000000, 0.192854730000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.074060687303115, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113300082040363, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073756547765187 ] # c*unit_cell: lattice: - [ 13.502440180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826118940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.558118300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.179867560000000, 0.031378370000000, 0.394218610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.820132440000000, 0.531378370000000, 0.605781390000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.679867560000000, 0.468621630000000, 0.105781390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.320132440000000, 0.968621630000000, 0.894218610000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.820132440000000, 0.968621630000000, 0.605781390000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.179867560000000, 0.468621630000000, 0.394218610000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.320132440000000, 0.531378370000000, 0.894218610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.679867560000000, 0.031378370000000, 0.105781390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.095098070000000, 0.988978160000000, 0.191145570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.904901930000000, 0.488978160000000, 0.808854430000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.595098070000000, 0.511021840000000, 0.308854430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.404901930000000, 0.011021840000000, 0.691145570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.904901930000000, 0.011021840000000, 0.808854430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.095098070000000, 0.511021840000000, 0.191145570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.404901930000000, 0.488978160000000, 0.691145570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.595098070000000, 0.988978160000000, 0.308854430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.359874840000000, 0.047806890000000, 0.503562710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.640125160000000, 0.547806890000000, 0.496437290000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.859874840000000, 0.452193110000000, 0.996437290000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.140125160000000, 0.952193110000000, 0.003562710000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.640125160000000, 0.952193110000000, 0.496437290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.359874840000000, 0.452193110000000, 0.503562710000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.140125160000000, 0.547806890000000, 0.003562710000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.859874840000000, 0.047806890000000, 0.996437290000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.997846180000000, 0.950082590000000, 0.357220580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.002153820000000, 0.450082590000000, 0.642779420000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.301129740000000, 0.433340760000000, 0.121165910000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.497846180000000, 0.549917410000000, 0.142779420000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.002153820000000, 0.049917410000000, 0.642779420000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.997846180000000, 0.549917410000000, 0.357220580000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.502153820000000, 0.450082590000000, 0.857220580000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.497846180000000, 0.950082590000000, 0.142779420000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.364822360000000, 0.937465140000000, 0.308992870000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.635177640000000, 0.437465140000000, 0.691007130000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.864822360000000, 0.562534860000000, 0.191007130000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.135177640000000, 0.062534860000000, 0.808992870000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.635177640000000, 0.062534860000000, 0.691007130000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.364822360000000, 0.562534860000000, 0.308992870000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.135177640000000, 0.437465140000000, 0.808992870000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.864822360000000, 0.937465140000000, 0.191007130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.511961860000000, 0.250000000000000, 0.150893240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.488038140000000, 0.750000000000000, 0.849106760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.011961860000000, 0.250000000000000, 0.349106760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.988038140000000, 0.750000000000000, 0.650893240000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.646530840000000, 0.250000000000000, 0.456685480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.353469160000000, 0.750000000000000, 0.543314520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.146530840000000, 0.250000000000000, 0.043314520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.853469160000000, 0.750000000000000, 0.956685480000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.849502740000000, 0.250000000000000, 0.151075260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.150497260000000, 0.750000000000000, 0.848924740000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.349502740000000, 0.250000000000000, 0.348924740000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.650497260000000, 0.750000000000000, 0.651075260000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.662722910000000, 0.250000000000000, 0.254521070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.337277090000000, 0.750000000000000, 0.745478930000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.162722910000000, 0.250000000000000, 0.245478930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.837277090000000, 0.750000000000000, 0.754521070000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.167716660000000, 0.250000000000000, 0.640667380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.832283340000000, 0.750000000000000, 0.359332620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.667716660000000, 0.250000000000000, 0.859332620000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.332283340000000, 0.750000000000000, 0.140667380000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.801129740000000, 0.433340760000000, 0.378834090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.198870260000000, 0.933340760000000, 0.621165910000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.301129740000000, 0.066659240000000, 0.121165910000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.698870260000000, 0.566659240000000, 0.878834090000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.198870260000000, 0.566659240000000, 0.621165910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.801129740000000, 0.066659240000000, 0.378834090000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.698870260000000, 0.933340760000000, 0.878834090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.502153820000000, 0.049917410000000, 0.857220580000000 ] mass: 15.999400 reduced_to: 68 - symbol: K # 69 coordinates: [ 0.007002340000000, 0.750000000000000, 0.094182260000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.992997660000000, 0.250000000000000, 0.905817740000000 ] mass: 39.098300 reduced_to: 70 - symbol: K # 71 coordinates: [ 0.507002340000000, 0.750000000000000, 0.405817740000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.492997660000000, 0.250000000000000, 0.594182260000000 ] mass: 39.098300 reduced_to: 72 - symbol: K # 73 coordinates: [ 0.094797830000000, 0.750000000000000, 0.481493940000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.905202170000000, 0.250000000000000, 0.518506060000000 ] mass: 39.098300 reduced_to: 74 - symbol: K # 75 coordinates: [ 0.594797830000000, 0.750000000000000, 0.018506060000000 ] mass: 39.098300 reduced_to: 75 - symbol: K # 76 coordinates: [ 0.405202170000000, 0.250000000000000, 0.981493940000000 ] mass: 39.098300 reduced_to: 76 - symbol: Ge # 77 coordinates: [ 0.375321960000000, 0.570675840000000, 0.179068160000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 78 coordinates: [ 0.624678040000000, 0.070675840000000, 0.820931840000000 ] mass: 72.640000 reduced_to: 78 - symbol: Ge # 79 coordinates: [ 0.875321960000000, 0.929324160000000, 0.320931840000000 ] mass: 72.640000 reduced_to: 79 - symbol: Ge # 80 coordinates: [ 0.124678040000000, 0.429324160000000, 0.679068160000000 ] mass: 72.640000 reduced_to: 80 - symbol: Ge # 81 coordinates: [ 0.624678040000000, 0.429324160000000, 0.820931840000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.375321960000000, 0.929324160000000, 0.179068160000000 ] mass: 72.640000 reduced_to: 82 - symbol: Ge # 83 coordinates: [ 0.124678040000000, 0.070675840000000, 0.679068160000000 ] mass: 72.640000 reduced_to: 83 - symbol: Ge # 84 coordinates: [ 0.875321960000000, 0.570675840000000, 0.320931840000000 ] mass: 72.640000 reduced_to: 84 - symbol: Ge # 85 coordinates: [ 0.171855870000000, 0.424158380000000, 0.103339520000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.828144130000000, 0.924158380000000, 0.896660480000000 ] mass: 72.640000 reduced_to: 86 - symbol: Ge # 87 coordinates: [ 0.671855870000000, 0.075841620000000, 0.396660480000000 ] mass: 72.640000 reduced_to: 87 - symbol: Ge # 88 coordinates: [ 0.328144130000000, 0.575841620000000, 0.603339520000000 ] mass: 72.640000 reduced_to: 88 - symbol: Ge # 89 coordinates: [ 0.828144130000000, 0.575841620000000, 0.896660480000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.171855870000000, 0.075841620000000, 0.103339520000000 ] mass: 72.640000 reduced_to: 90 - symbol: Ge # 91 coordinates: [ 0.328144130000000, 0.924158380000000, 0.603339520000000 ] mass: 72.640000 reduced_to: 91 - symbol: Ge # 92 coordinates: [ 0.671855870000000, 0.424158380000000, 0.396660480000000 ] mass: 72.640000 reduced_to: 92 - symbol: Ge # 93 coordinates: [ 0.306584890000000, 0.428718710000000, 0.386433440000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 94 coordinates: [ 0.693415110000000, 0.928718710000000, 0.613566560000000 ] mass: 72.640000 reduced_to: 94 - symbol: Ge # 95 coordinates: [ 0.806584890000000, 0.071281290000000, 0.113566560000000 ] mass: 72.640000 reduced_to: 95 - symbol: Ge # 96 coordinates: [ 0.193415110000000, 0.571281290000000, 0.886433440000000 ] mass: 72.640000 reduced_to: 96 - symbol: Ge # 97 coordinates: [ 0.693415110000000, 0.571281290000000, 0.613566560000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.306584890000000, 0.071281290000000, 0.386433440000000 ] mass: 72.640000 reduced_to: 98 - symbol: Ge # 99 coordinates: [ 0.193415110000000, 0.928718710000000, 0.886433440000000 ] mass: 72.640000 reduced_to: 99 - symbol: Ge # 100 coordinates: [ 0.806584890000000, 0.428718710000000, 0.113566560000000 ] mass: 72.640000 reduced_to: 100 - symbol: Ge # 101 coordinates: [ 0.086622900000000, 0.407702470000000, 0.307145270000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 102 coordinates: [ 0.913377100000000, 0.907702470000000, 0.692854730000000 ] mass: 72.640000 reduced_to: 102 - symbol: Ge # 103 coordinates: [ 0.586622900000000, 0.092297530000000, 0.192854730000000 ] mass: 72.640000 reduced_to: 103 - symbol: Ge # 104 coordinates: [ 0.413377100000000, 0.592297530000000, 0.807145270000000 ] mass: 72.640000 reduced_to: 104 - symbol: Ge # 105 coordinates: [ 0.913377100000000, 0.592297530000000, 0.692854730000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.086622900000000, 0.092297530000000, 0.307145270000000 ] mass: 72.640000 reduced_to: 106 - symbol: Ge # 107 coordinates: [ 0.413377100000000, 0.907702470000000, 0.807145270000000 ] mass: 72.640000 reduced_to: 107 - symbol: Ge # 108 coordinates: [ 0.586622900000000, 0.407702470000000, 0.192854730000000 ] mass: 72.640000 reduced_to: 108supercell: lattice: - [ 13.502440180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826118940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.558118300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.179867560000000, 0.031378370000000, 0.394218610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.820132440000000, 0.531378370000000, 0.605781390000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.679867560000000, 0.468621630000000, 0.105781390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.320132440000000, 0.968621630000000, 0.894218610000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.820132440000000, 0.968621630000000, 0.605781390000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.179867560000000, 0.468621630000000, 0.394218610000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.320132440000000, 0.531378370000000, 0.894218610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.679867560000000, 0.031378370000000, 0.105781390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.095098070000000, 0.988978160000000, 0.191145570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.904901930000000, 0.488978160000000, 0.808854430000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.595098070000000, 0.511021840000000, 0.308854430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.404901930000000, 0.011021840000000, 0.691145570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.904901930000000, 0.011021840000000, 0.808854430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.095098070000000, 0.511021840000000, 0.191145570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.404901930000000, 0.488978160000000, 0.691145570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.595098070000000, 0.988978160000000, 0.308854430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.359874840000000, 0.047806890000000, 0.503562710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.640125160000000, 0.547806890000000, 0.496437290000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.859874840000000, 0.452193110000000, 0.996437290000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.140125160000000, 0.952193110000000, 0.003562710000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.640125160000000, 0.952193110000000, 0.496437290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.359874840000000, 0.452193110000000, 0.503562710000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.140125160000000, 0.547806890000000, 0.003562710000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.859874840000000, 0.047806890000000, 0.996437290000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.997846180000000, 0.950082590000000, 0.357220580000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.002153820000000, 0.450082590000000, 0.642779420000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.301129740000000, 0.433340760000000, 0.121165910000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.497846180000000, 0.549917410000000, 0.142779420000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.002153820000000, 0.049917410000000, 0.642779420000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.997846180000000, 0.549917410000000, 0.357220580000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.502153820000000, 0.450082590000000, 0.857220580000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.497846180000000, 0.950082590000000, 0.142779420000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.364822360000000, 0.937465140000000, 0.308992870000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.635177640000000, 0.437465140000000, 0.691007130000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.864822360000000, 0.562534860000000, 0.191007130000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.135177640000000, 0.062534860000000, 0.808992870000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.635177640000000, 0.062534860000000, 0.691007130000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.364822360000000, 0.562534860000000, 0.308992870000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.135177640000000, 0.437465140000000, 0.808992870000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.864822360000000, 0.937465140000000, 0.191007130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.511961860000000, 0.250000000000000, 0.150893240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.488038140000000, 0.750000000000000, 0.849106760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.011961860000000, 0.250000000000000, 0.349106760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.988038140000000, 0.750000000000000, 0.650893240000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.646530840000000, 0.250000000000000, 0.456685480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.353469160000000, 0.750000000000000, 0.543314520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.146530840000000, 0.250000000000000, 0.043314520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.853469160000000, 0.750000000000000, 0.956685480000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.849502740000000, 0.250000000000000, 0.151075260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.150497260000000, 0.750000000000000, 0.848924740000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.349502740000000, 0.250000000000000, 0.348924740000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.650497260000000, 0.750000000000000, 0.651075260000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.662722910000000, 0.250000000000000, 0.254521070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.337277090000000, 0.750000000000000, 0.745478930000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.162722910000000, 0.250000000000000, 0.245478930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.837277090000000, 0.750000000000000, 0.754521070000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.167716660000000, 0.250000000000000, 0.640667380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.832283340000000, 0.750000000000000, 0.359332620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.667716660000000, 0.250000000000000, 0.859332620000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.332283340000000, 0.750000000000000, 0.140667380000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.801129740000000, 0.433340760000000, 0.378834090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.198870260000000, 0.933340760000000, 0.621165910000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.301129740000000, 0.066659240000000, 0.121165910000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.698870260000000, 0.566659240000000, 0.878834090000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.198870260000000, 0.566659240000000, 0.621165910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.801129740000000, 0.066659240000000, 0.378834090000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.698870260000000, 0.933340760000000, 0.878834090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.502153820000000, 0.049917410000000, 0.857220580000000 ] mass: 15.999400 reduced_to: 68 - symbol: K # 69 coordinates: [ 0.007002340000000, 0.750000000000000, 0.094182260000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.992997660000000, 0.250000000000000, 0.905817740000000 ] mass: 39.098300 reduced_to: 70 - symbol: K # 71 coordinates: [ 0.507002340000000, 0.750000000000000, 0.405817740000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.492997660000000, 0.250000000000000, 0.594182260000000 ] mass: 39.098300 reduced_to: 72 - symbol: K # 73 coordinates: [ 0.094797830000000, 0.750000000000000, 0.481493940000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.905202170000000, 0.250000000000000, 0.518506060000000 ] mass: 39.098300 reduced_to: 74 - symbol: K # 75 coordinates: [ 0.594797830000000, 0.750000000000000, 0.018506060000000 ] mass: 39.098300 reduced_to: 75 - symbol: K # 76 coordinates: [ 0.405202170000000, 0.250000000000000, 0.981493940000000 ] mass: 39.098300 reduced_to: 76 - symbol: Ge # 77 coordinates: [ 0.375321960000000, 0.570675840000000, 0.179068160000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 78 coordinates: [ 0.624678040000000, 0.070675840000000, 0.820931840000000 ] mass: 72.640000 reduced_to: 78 - symbol: Ge # 79 coordinates: [ 0.875321960000000, 0.929324160000000, 0.320931840000000 ] mass: 72.640000 reduced_to: 79 - symbol: Ge # 80 coordinates: [ 0.124678040000000, 0.429324160000000, 0.679068160000000 ] mass: 72.640000 reduced_to: 80 - symbol: Ge # 81 coordinates: [ 0.624678040000000, 0.429324160000000, 0.820931840000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.375321960000000, 0.929324160000000, 0.179068160000000 ] mass: 72.640000 reduced_to: 82 - symbol: Ge # 83 coordinates: [ 0.124678040000000, 0.070675840000000, 0.679068160000000 ] mass: 72.640000 reduced_to: 83 - symbol: Ge # 84 coordinates: [ 0.875321960000000, 0.570675840000000, 0.320931840000000 ] mass: 72.640000 reduced_to: 84 - symbol: Ge # 85 coordinates: [ 0.171855870000000, 0.424158380000000, 0.103339520000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.828144130000000, 0.924158380000000, 0.896660480000000 ] mass: 72.640000 reduced_to: 86 - symbol: Ge # 87 coordinates: [ 0.671855870000000, 0.075841620000000, 0.396660480000000 ] mass: 72.640000 reduced_to: 87 - symbol: Ge # 88 coordinates: [ 0.328144130000000, 0.575841620000000, 0.603339520000000 ] mass: 72.640000 reduced_to: 88 - symbol: Ge # 89 coordinates: [ 0.828144130000000, 0.575841620000000, 0.896660480000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.171855870000000, 0.075841620000000, 0.103339520000000 ] mass: 72.640000 reduced_to: 90 - symbol: Ge # 91 coordinates: [ 0.328144130000000, 0.924158380000000, 0.603339520000000 ] mass: 72.640000 reduced_to: 91 - symbol: Ge # 92 coordinates: [ 0.671855870000000, 0.424158380000000, 0.396660480000000 ] mass: 72.640000 reduced_to: 92 - symbol: Ge # 93 coordinates: [ 0.306584890000000, 0.428718710000000, 0.386433440000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 94 coordinates: [ 0.693415110000000, 0.928718710000000, 0.613566560000000 ] mass: 72.640000 reduced_to: 94 - symbol: Ge # 95 coordinates: [ 0.806584890000000, 0.071281290000000, 0.113566560000000 ] mass: 72.640000 reduced_to: 95 - symbol: Ge # 96 coordinates: [ 0.193415110000000, 0.571281290000000, 0.886433440000000 ] mass: 72.640000 reduced_to: 96 - symbol: Ge # 97 coordinates: [ 0.693415110000000, 0.571281290000000, 0.613566560000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.306584890000000, 0.071281290000000, 0.386433440000000 ] mass: 72.640000 reduced_to: 98 - symbol: Ge # 99 coordinates: [ 0.193415110000000, 0.928718710000000, 0.886433440000000 ] mass: 72.640000 reduced_to: 99 - symbol: Ge # 100 coordinates: [ 0.806584890000000, 0.428718710000000, 0.113566560000000 ] mass: 72.640000 reduced_to: 100 - symbol: Ge # 101 coordinates: [ 0.086622900000000, 0.407702470000000, 0.307145270000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 102 coordinates: [ 0.913377100000000, 0.907702470000000, 0.692854730000000 ] mass: 72.640000 reduced_to: 102 - symbol: Ge # 103 coordinates: [ 0.586622900000000, 0.092297530000000, 0.192854730000000 ] mass: 72.640000 reduced_to: 103 - symbol: Ge # 104 coordinates: [ 0.413377100000000, 0.592297530000000, 0.807145270000000 ] mass: 72.640000 reduced_to: 104 - symbol: Ge # 105 coordinates: [ 0.913377100000000, 0.592297530000000, 0.692854730000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.086622900000000, 0.092297530000000, 0.307145270000000 ] mass: 72.640000 reduced_to: 106 - symbol: Ge # 107 coordinates: [ 0.413377100000000, 0.907702470000000, 0.807145270000000 ] mass: 72.640000 reduced_to: 107 - symbol: Ge # 108 coordinates: [ 0.586622900000000, 0.407702470000000, 0.192854730000000 ] mass: 72.640000 reduced_to: 108displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3345079300000000, -0.0120454600000000, -0.0610646700000000 ] - [ 0.0005728500000000, -0.0001571500000000, -0.0006007100000000 ] - [ 0.0018796200000000, 0.0001607600000000, -0.0005239900000000 ] - [ -0.0014967100000000, 0.0001987100000000, 0.0013085300000000 ] - [ 0.0008420700000000, 0.0001879800000000, -0.0007082000000000 ] - [ -0.0062241400000000, -0.0002055300000000, -0.0013909200000000 ] - [ -0.0010912700000000, -0.0003744800000000, 0.0009978800000000 ] - [ 0.0029159000000000, -0.0002158800000000, -0.0005798700000000 ] - [ -0.0029710200000000, -0.0002088900000000, 0.0110572900000000 ] - [ 0.0004685600000000, 0.0000142700000000, 0.0000820200000000 ] - [ 0.0010142300000000, -0.0001566900000000, 0.0000420500000000 ] - [ 0.0008563700000000, -0.0012908600000000, 0.0046659800000000 ] - [ 0.0005366100000000, 0.0000548400000000, 0.0000372000000000 ] - [ -0.0013695500000000, -0.0017062900000000, 0.0015710200000000 ] - [ 0.0004633100000000, -0.0000759100000000, 0.0012859900000000 ] - [ 0.0023283000000000, 0.0004578500000000, 0.0003525700000000 ] - [ 0.0140044300000000, -0.0026245600000000, 0.0158621700000000 ] - [ 0.0009127700000000, -0.0001696200000000, 0.0001158500000000 ] - [ 0.0005148400000000, -0.0002557800000000, 0.0012555500000000 ] - [ -0.0017778200000000, 0.0005558800000000, 0.0022002200000000 ] - [ 0.0016138000000000, 0.0001864700000000, 0.0000437700000000 ] - [ -0.0008101100000000, 0.0014501900000000, 0.0011750500000000 ] - [ -0.0009280500000000, -0.0004032300000000, 0.0007721700000000 ] - [ 0.0006859600000000, 0.0001625100000000, 0.0016484200000000 ] - [ 0.0290075800000000, 0.0075043500000000, 0.0071617400000000 ] - [ -0.0002900000000000, -0.0003261700000000, -0.0009193900000000 ] - [ -0.0022170100000000, -0.0015359500000000, -0.0008999800000000 ] - [ 0.0002652200000000, -0.0001169900000000, -0.0008730900000000 ] - [ -0.0003972400000000, 0.0005075300000000, -0.0016228900000000 ] - [ -0.0004548800000000, -0.0012382400000000, 0.0002641000000000 ] - [ 0.0012078700000000, -0.0005964600000000, 0.0007844000000000 ] - [ 0.0025400200000000, 0.0006249700000000, -0.0031561100000000 ] - [ 0.0156005800000000, -0.0072165800000000, -0.0178865200000000 ] - [ 0.0006923200000000, 0.0005976800000000, -0.0002113300000000 ] - [ 0.0009562000000000, 0.0004057400000000, 0.0012453800000000 ] - [ -0.0006169600000000, -0.0001798500000000, 0.0009952900000000 ] - [ 0.0009156100000000, -0.0005925500000000, -0.0002069100000000 ] - [ -0.0006546000000000, 0.0007885500000000, -0.0013578400000000 ] - [ -0.0004003500000000, 0.0002755400000000, 0.0005633700000000 ] - [ 0.0030421000000000, -0.0008534000000000, 0.0038384300000000 ] - [ 0.0023129400000000, 0.0005728900000000, 0.0000740000000000 ] - [ -0.0006124400000000, -0.0001930600000000, 0.0001714100000000 ] - [ 0.0052286500000000, -0.0115338800000000, 0.0050989300000000 ] - [ -0.0008581900000000, 0.0001465800000000, -0.0003553600000000 ] - [ 0.0019044000000000, -0.0000999900000000, -0.0004048800000000 ] - [ -0.0007317100000000, -0.0032022300000000, 0.0019130100000000 ] - [ -0.0010397500000000, -0.0004468400000000, 0.0018504600000000 ] - [ 0.0002361600000000, 0.0000923500000000, 0.0003666800000000 ] - [ 0.0011383100000000, -0.0004503400000000, 0.0006493800000000 ] - [ -0.0005428400000000, 0.0000984700000000, 0.0006150300000000 ] - [ 0.0041913600000000, 0.0142781200000000, -0.0016785600000000 ] - [ 0.0006224100000000, -0.0000675200000000, -0.0001109000000000 ] - [ 0.0012218400000000, 0.0000775000000000, 0.0000990400000000 ] - [ -0.0000236600000000, -0.0007604500000000, 0.0014468400000000 ] - [ -0.0067383000000000, -0.0058135500000000, 0.0057369200000000 ] - [ 0.0004898400000000, 0.0000593100000000, -0.0002131600000000 ] - [ -0.0015212500000000, 0.0002644800000000, 0.0000467000000000 ] - [ 0.0033583400000000, 0.0034453000000000, 0.0000271600000000 ] - [ 0.0001190800000000, 0.0001089000000000, 0.0000219200000000 ] - [ -0.0002847100000000, -0.0021402900000000, -0.0020836000000000 ] - [ 0.0032229200000000, 0.0007493400000000, -0.0003157200000000 ] - [ -0.0054657200000000, 0.0002943300000000, 0.0021113700000000 ] - [ -0.0045676900000000, 0.0021212700000000, -0.0028155600000000 ] - [ 0.0003010800000000, 0.0003511400000000, 0.0005749900000000 ] - [ -0.0027930700000000, -0.0004814400000000, 0.0002854000000000 ] - [ 0.0068158500000000, -0.0015534600000000, -0.0008631100000000 ] - [ 0.0005164600000000, -0.0003775400000000, 0.0006442000000000 ] - [ 0.0016690500000000, 0.0007485200000000, 0.0011294000000000 ] - [ -0.0001281100000000, -0.0006191000000000, -0.0011028200000000 ] - [ 0.0002354800000000, 0.0000694800000000, -0.0004364700000000 ] - [ -0.0022283800000000, 0.0012317500000000, -0.0002990600000000 ] - [ -0.0015352600000000, -0.0011102100000000, -0.0009440900000000 ] - [ 0.0023125500000000, -0.0009252900000000, 0.0010213400000000 ] - [ -0.0008315500000000, 0.0006184500000000, 0.0024962900000000 ] - [ -0.0009724300000000, 0.0001737300000000, 0.0008286500000000 ] - [ 0.0005238500000000, -0.0001833300000000, -0.0006544300000000 ] - [ -0.0001643700000000, 0.0028366900000000, 0.0029071400000000 ] - [ -0.0012092300000000, 0.0002234100000000, -0.0001056700000000 ] - [ -0.0127001300000000, 0.0003330600000000, -0.0032836100000000 ] - [ 0.0024839700000000, 0.0003395100000000, -0.0003501900000000 ] - [ -0.0006984900000000, -0.0003491000000000, -0.0000705300000000 ] - [ 0.0013982100000000, -0.0005517800000000, 0.0163048100000000 ] - [ 0.0044728600000000, -0.0015576300000000, -0.0000296600000000 ] - [ -0.0028861400000000, -0.0023441700000000, -0.0009327700000000 ] - [ 0.0036706400000000, 0.0025092100000000, -0.0042009100000000 ] - [ -0.0013495900000000, -0.0004442700000000, -0.0005773200000000 ] - [ -0.0057877100000000, -0.0001708000000000, 0.0006686100000000 ] - [ 0.0021081600000000, 0.0013136100000000, -0.0029614500000000 ] - [ -0.0011686000000000, 0.0001549500000000, -0.0003629600000000 ] - [ 0.0091646600000000, 0.0006511100000000, -0.0057498800000000 ] - [ 0.0048324700000000, 0.0085670400000000, -0.0132520700000000 ] - [ -0.0034855200000000, -0.0002690000000000, 0.0006186500000000 ] - [ 0.0090306200000000, -0.0103234600000000, -0.0017276400000000 ] - [ -0.0020322100000000, -0.0000612500000000, 0.0000822600000000 ] - [ -0.0033713200000000, 0.0018449700000000, -0.0027294800000000 ] - [ 0.0015936500000000, 0.0004209400000000, -0.0009263800000000 ] - [ -0.0014893600000000, 0.0001985400000000, 0.0001937200000000 ] - [ 0.1943989100000000, 0.0361546100000000, -0.0080394000000000 ] - [ 0.0020673500000000, -0.0003242300000000, -0.0016446700000000 ] - [ -0.0022894700000000, -0.0002905300000000, -0.0017505400000000 ] - [ 0.0074704100000000, 0.0096052100000000, -0.0000083600000000 ] - [ 0.0002820500000000, 0.0005222500000000, 0.0005607300000000 ] - [ -0.0053279800000000, -0.0021792400000000, 0.0003314200000000 ] - [ 0.0003536500000000, 0.0000982100000000, -0.0016789200000000 ] - [ 0.0004711000000000, -0.0009016400000000, 0.0002697000000000 ] - [ 0.0699887500000000, -0.0248148800000000, 0.0490384200000000 ] - [ 0.0003961000000000, 0.0013286000000000, -0.0031318000000000 ] - [ -0.0033984400000000, 0.0003493900000000, 0.0002833400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.3255543200000000, 0.0076192200000000, 0.0659335300000000 ] - [ -0.0008284000000000, -0.0000577200000000, -0.0001250500000000 ] - [ -0.0016152400000000, 0.0000503300000000, -0.0001977000000000 ] - [ 0.0012188600000000, 0.0000156700000000, -0.0005743500000000 ] - [ -0.0010963000000000, 0.0000229800000000, -0.0000087300000000 ] - [ 0.0064560300000000, 0.0004054100000000, 0.0020932000000000 ] - [ 0.0008251900000000, 0.0001598400000000, -0.0002674400000000 ] - [ -0.0026461200000000, 0.0000042100000000, -0.0001503300000000 ] - [ 0.0022488900000000, 0.0002225100000000, -0.0108983200000000 ] - [ 0.0002872200000000, 0.0000046700000000, -0.0002130400000000 ] - [ -0.0017650100000000, 0.0001314800000000, -0.0001825400000000 ] - [ -0.0001018900000000, 0.0012607600000000, -0.0044942200000000 ] - [ 0.0002197700000000, -0.0000774500000000, -0.0001730100000000 ] - [ 0.0006331400000000, 0.0016307500000000, -0.0014201700000000 ] - [ 0.0002894200000000, 0.0000984900000000, -0.0011432900000000 ] - [ -0.0030769800000000, -0.0004337800000000, -0.0004884200000000 ] - [ -0.0133653800000000, 0.0026749200000000, -0.0162815600000000 ] - [ -0.0011886300000000, 0.0002299600000000, 0.0006972100000000 ] - [ -0.0002345800000000, 0.0001955000000000, -0.0004359200000000 ] - [ 0.0014904900000000, -0.0006079700000000, -0.0029968700000000 ] - [ -0.0018841400000000, -0.0002467400000000, 0.0007779500000000 ] - [ 0.0010753200000000, -0.0015036100000000, -0.0019932100000000 ] - [ 0.0006465000000000, 0.0004543200000000, -0.0015701200000000 ] - [ -0.0004011400000000, -0.0000998800000000, -0.0008355100000000 ] - [ -0.0305846200000000, -0.0085135200000000, -0.0061661100000000 ] - [ 0.0014211900000000, -0.0004750500000000, -0.0001551600000000 ] - [ 0.0033997500000000, 0.0013094900000000, 0.0003531400000000 ] - [ -0.0013941800000000, 0.0009097900000000, -0.0001987800000000 ] - [ 0.0015225800000000, 0.0002905100000000, 0.0005517800000000 ] - [ -0.0006534800000000, 0.0020334800000000, 0.0008040900000000 ] - [ -0.0000856600000000, -0.0001987600000000, 0.0002881900000000 ] - [ -0.0036498100000000, -0.0014204200000000, 0.0020566700000000 ] - [ -0.0153701800000000, 0.0076445300000000, 0.0178901900000000 ] - [ -0.0006154500000000, 0.0000244500000000, -0.0001004000000000 ] - [ -0.0010246400000000, -0.0010291000000000, -0.0015601100000000 ] - [ 0.0006932200000000, -0.0004447000000000, -0.0006737300000000 ] - [ -0.0008343900000000, -0.0000315700000000, -0.0001083700000000 ] - [ 0.0005663600000000, -0.0014068400000000, 0.0016630400000000 ] - [ 0.0004744800000000, 0.0003466600000000, -0.0002457000000000 ] - [ -0.0031166800000000, 0.0014766800000000, -0.0041756000000000 ] - [ -0.0004492700000000, -0.0005624100000000, 0.0003936100000000 ] - [ -0.0012492600000000, 0.0001912100000000, -0.0006385000000000 ] - [ -0.0034334500000000, 0.0116652300000000, -0.0056258900000000 ] - [ -0.0009980400000000, -0.0001413500000000, 0.0008191800000000 ] - [ -0.0016041100000000, 0.0001061600000000, 0.0003194900000000 ] - [ 0.0004248100000000, 0.0031776700000000, -0.0018198300000000 ] - [ 0.0013294200000000, 0.0004501400000000, -0.0017321000000000 ] - [ -0.0005297500000000, -0.0000911900000000, -0.0004474700000000 ] - [ -0.0011316300000000, 0.0004528100000000, -0.0007860400000000 ] - [ 0.0005402300000000, -0.0000943400000000, -0.0004728300000000 ] - [ -0.0040798200000000, -0.0140369600000000, 0.0017586600000000 ] - [ -0.0006190400000000, 0.0000709700000000, -0.0000243300000000 ] - [ -0.0015580900000000, -0.0000690700000000, -0.0003755100000000 ] - [ 0.0003554000000000, 0.0007532000000000, -0.0011679300000000 ] - [ 0.0064596200000000, 0.0056567300000000, -0.0053443800000000 ] - [ -0.0001491400000000, -0.0000542100000000, -0.0000612800000000 ] - [ 0.0008633800000000, -0.0002669300000000, 0.0000983400000000 ] - [ -0.0027147500000000, -0.0034726800000000, -0.0001751900000000 ] - [ -0.0007731200000000, -0.0001056800000000, -0.0001713000000000 ] - [ 0.0009284900000000, 0.0021193600000000, 0.0022162700000000 ] - [ -0.0019998000000000, -0.0009600300000000, 0.0008585000000000 ] - [ 0.0042138400000000, -0.0005000900000000, -0.0026725200000000 ] - [ 0.0057382100000000, -0.0018860800000000, 0.0022536600000000 ] - [ -0.0015135600000000, -0.0001388300000000, -0.0000276800000000 ] - [ 0.0015651200000000, 0.0006905600000000, -0.0008295300000000 ] - [ -0.0056107200000000, 0.0017759400000000, 0.0014116300000000 ] - [ -0.0017228500000000, 0.0001629200000000, -0.0000956800000000 ] - [ -0.0005402900000000, 0.0000534200000000, -0.0000509300000000 ] - [ -0.0001846400000000, 0.0006174800000000, 0.0011503000000000 ] - [ 0.0000635500000000, -0.0000692300000000, 0.0003794800000000 ] - [ 0.0019171700000000, -0.0012222400000000, 0.0002458600000000 ] - [ 0.0018310200000000, 0.0011019100000000, 0.0009897200000000 ] - [ -0.0029357400000000, 0.0009035400000000, -0.0024010000000000 ] - [ 0.0014381900000000, -0.0006213800000000, -0.0010985700000000 ] - [ 0.0003606000000000, -0.0001718500000000, 0.0005690400000000 ] - [ 0.0000923100000000, 0.0001826900000000, -0.0007441900000000 ] - [ -0.0008185200000000, -0.0026821400000000, -0.0031991200000000 ] - [ 0.0021993900000000, -0.0000982700000000, 0.0004030800000000 ] - [ 0.0116614100000000, -0.0004657100000000, 0.0036035900000000 ] - [ -0.0014789100000000, -0.0004585500000000, 0.0000494800000000 ] - [ 0.0016893400000000, 0.0002231800000000, 0.0003822100000000 ] - [ -0.0023560700000000, 0.0004094000000000, -0.0164972300000000 ] - [ -0.0034723600000000, 0.0016778500000000, -0.0002748200000000 ] - [ 0.0018644100000000, 0.0024769400000000, 0.0012362700000000 ] - [ -0.0032277500000000, -0.0027041400000000, 0.0034369100000000 ] - [ 0.0009350700000000, 0.0001961600000000, 0.0012803400000000 ] - [ 0.0061865000000000, 0.0004172300000000, 0.0000202900000000 ] - [ -0.0024965100000000, -0.0010533500000000, 0.0022466300000000 ] - [ 0.0007562600000000, 0.0000920500000000, 0.0010505900000000 ] - [ -0.0086920800000000, -0.0004241200000000, 0.0049681900000000 ] - [ -0.0051674400000000, -0.0087431500000000, 0.0124677500000000 ] - [ 0.0038819400000000, 0.0000147200000000, 0.0000885900000000 ] - [ -0.0089855200000000, 0.0097221800000000, 0.0020978800000000 ] - [ 0.0020674600000000, -0.0004932100000000, -0.0004626900000000 ] - [ 0.0033157300000000, -0.0012918500000000, 0.0023572500000000 ] - [ -0.0015391100000000, 0.0001382200000000, 0.0012822700000000 ] - [ 0.0015281200000000, 0.0003609600000000, -0.0005740900000000 ] - [ -0.1827463100000000, -0.0328066000000000, 0.0077543100000000 ] - [ -0.0020116500000000, -0.0002332700000000, 0.0020020500000000 ] - [ 0.0022376500000000, -0.0002662600000000, 0.0013776600000000 ] - [ -0.0088291500000000, -0.0083872300000000, -0.0000640900000000 ] - [ 0.0009987700000000, 0.0006323400000000, -0.0004093700000000 ] - [ 0.0040238300000000, 0.0010238900000000, -0.0001796300000000 ] - [ 0.0009449500000000, -0.0012347100000000, 0.0015128100000000 ] - [ 0.0008110100000000, -0.0002426100000000, -0.0001259100000000 ] - [ -0.0741070200000000, 0.0252573600000000, -0.0526519100000000 ] - [ 0.0009074600000000, -0.0001925400000000, 0.0029658200000000 ] - [ 0.0021049700000000, 0.0007983700000000, -0.0001213700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0093069900000000, -0.0597119400000000, 0.0424692600000000 ] - [ -0.0000784200000000, 0.0000291900000000, -0.0003140600000000 ] - [ 0.0000807300000000, 0.0000955300000000, -0.0003932200000000 ] - [ -0.0000414000000000, 0.0000718900000000, 0.0002352500000000 ] - [ -0.0000537900000000, 0.0000369300000000, -0.0004147800000000 ] - [ 0.0004356000000000, 0.0030765700000000, 0.0010083600000000 ] - [ 0.0001408200000000, 0.0000639600000000, 0.0000881900000000 ] - [ 0.0000217700000000, -0.0003435300000000, -0.0003268800000000 ] - [ 0.0008034700000000, -0.0041173400000000, 0.0035417600000000 ] - [ 0.0003591700000000, 0.0001224200000000, -0.0001821600000000 ] - [ -0.0002296400000000, 0.0000440000000000, -0.0000381500000000 ] - [ 0.0001001800000000, 0.0000503900000000, -0.0004555600000000 ] - [ 0.0004093300000000, -0.0000603100000000, -0.0002001600000000 ] - [ -0.0011395300000000, 0.0033009000000000, -0.0009820300000000 ] - [ 0.0003963200000000, 0.0003061400000000, 0.0002698200000000 ] - [ -0.0005955000000000, -0.0002489000000000, -0.0000875600000000 ] - [ -0.0025094700000000, -0.0034218400000000, -0.0019173400000000 ] - [ -0.0001591900000000, 0.0001487300000000, 0.0005768400000000 ] - [ 0.0000507800000000, 0.0000543700000000, 0.0002196500000000 ] - [ -0.0001941600000000, -0.0002491900000000, -0.0001947100000000 ] - [ -0.0001575200000000, -0.0000582000000000, 0.0003427700000000 ] - [ 0.0004853100000000, 0.0013242300000000, 0.0013427400000000 ] - [ -0.0000364600000000, 0.0004988000000000, -0.0013584800000000 ] - [ 0.0000886700000000, -0.0000916200000000, 0.0004250900000000 ] - [ 0.0080119800000000, -0.0011707000000000, 0.0025339200000000 ] - [ 0.0004555500000000, -0.0000665100000000, -0.0005004300000000 ] - [ 0.0018129600000000, 0.0008744600000000, -0.0007480300000000 ] - [ -0.0002748000000000, 0.0006022100000000, -0.0006387900000000 ] - [ 0.0006866600000000, -0.0000095000000000, -0.0006765900000000 ] - [ -0.0014658200000000, 0.0024473300000000, 0.0012334300000000 ] - [ 0.0006318800000000, -0.0003832600000000, 0.0005028100000000 ] - [ -0.0014128100000000, -0.0006835100000000, 0.0004070900000000 ] - [ -0.0077490100000000, -0.0008965200000000, 0.0059599800000000 ] - [ 0.0000404100000000, 0.0003159500000000, -0.0001699500000000 ] - [ -0.0003405500000000, -0.0001426600000000, -0.0001979800000000 ] - [ 0.0001417300000000, -0.0005414200000000, -0.0002094100000000 ] - [ 0.0000262400000000, -0.0003557200000000, -0.0002289800000000 ] - [ 0.0003455700000000, 0.0016622300000000, -0.0005313800000000 ] - [ 0.0000314500000000, 0.0003791300000000, -0.0000872400000000 ] - [ 0.0004496300000000, 0.0000962100000000, 0.0006862500000000 ] - [ 0.0011889300000000, -0.0003949700000000, 0.0000533500000000 ] - [ -0.0009992700000000, 0.0000943100000000, -0.0003290700000000 ] - [ -0.0039332400000000, 0.0021761600000000, -0.0021507900000000 ] - [ -0.0005499800000000, 0.0001216900000000, -0.0003341300000000 ] - [ 0.0002665700000000, -0.0003025800000000, -0.0000144400000000 ] - [ -0.0007660400000000, 0.0010167400000000, -0.0006669100000000 ] - [ 0.0000664600000000, -0.0011082200000000, -0.0021764800000000 ] - [ -0.0001893800000000, 0.0000969000000000, -0.0001329800000000 ] - [ -0.0002789200000000, -0.0003311600000000, -0.0002450400000000 ] - [ 0.0000344800000000, 0.0003349600000000, -0.0001329600000000 ] - [ 0.0066390000000000, 0.0044308300000000, -0.0001946800000000 ] - [ -0.0000176300000000, 0.0001194400000000, -0.0000614400000000 ] - [ -0.0001077900000000, -0.0003124900000000, -0.0000578500000000 ] - [ 0.0000751600000000, 0.0003354900000000, -0.0002583600000000 ] - [ -0.0030589500000000, 0.0089797100000000, -0.0135198700000000 ] - [ 0.0003803200000000, 0.0000793800000000, -0.0003499500000000 ] - [ -0.0003751400000000, -0.0003101400000000, 0.0007177500000000 ] - [ 0.0006046700000000, 0.0011790800000000, 0.0000596000000000 ] - [ -0.0003404800000000, -0.0000827300000000, -0.0001000700000000 ] - [ 0.0002105600000000, 0.0013553500000000, 0.0005785700000000 ] - [ 0.0001851000000000, 0.0000468300000000, 0.0003802800000000 ] - [ -0.0006593100000000, -0.0008487900000000, -0.0022169600000000 ] - [ 0.0016367200000000, -0.0011323100000000, 0.0004463100000000 ] - [ -0.0006495500000000, 0.0001373600000000, 0.0002175500000000 ] - [ -0.0007631400000000, 0.0007190900000000, -0.0003613200000000 ] - [ 0.0015028900000000, -0.0004266600000000, 0.0000914200000000 ] - [ -0.0006471400000000, -0.0001029100000000, 0.0002372000000000 ] - [ 0.0004786100000000, 0.0003234400000000, 0.0004366400000000 ] - [ -0.0001157100000000, -0.0004561900000000, -0.0000860300000000 ] - [ 0.0003019600000000, 0.0000972400000000, 0.0001667400000000 ] - [ 0.0002197400000000, -0.0004837200000000, 0.0000372400000000 ] - [ 0.0001082900000000, 0.0002599900000000, -0.0001790000000000 ] - [ -0.0010565200000000, -0.0006253900000000, 0.0001533400000000 ] - [ 0.0007605500000000, 0.0002253000000000, 0.0001638500000000 ] - [ -0.0002635800000000, -0.0001304400000000, 0.0006883200000000 ] - [ 0.0001513400000000, 0.0001689800000000, -0.0005459700000000 ] - [ -0.0010932000000000, -0.0023024600000000, 0.0004572700000000 ] - [ 0.0006014100000000, 0.0001463300000000, 0.0002183800000000 ] - [ -0.0024421300000000, -0.0001822600000000, -0.0006997300000000 ] - [ 0.0005435100000000, -0.0007280600000000, -0.0001854300000000 ] - [ 0.0004730100000000, -0.0000195100000000, 0.0002179300000000 ] - [ -0.0005698600000000, 0.0001486100000000, -0.0053934500000000 ] - [ -0.0001034200000000, 0.0020342900000000, 0.0002751000000000 ] - [ 0.0007089300000000, -0.0013888400000000, -0.0000444800000000 ] - [ -0.0008961500000000, -0.0034167200000000, 0.0049347500000000 ] - [ -0.0001589800000000, -0.0001532600000000, 0.0005150700000000 ] - [ -0.0000485500000000, 0.0005928700000000, 0.0004114100000000 ] - [ 0.0000323400000000, -0.0019482500000000, -0.0009430400000000 ] - [ -0.0001165000000000, -0.0001046400000000, 0.0006391900000000 ] - [ 0.0003424300000000, 0.0049871100000000, 0.0005905800000000 ] - [ 0.0014541400000000, -0.0003196300000000, 0.0017767300000000 ] - [ 0.0003031300000000, -0.0000539900000000, 0.0000638100000000 ] - [ -0.0008269400000000, -0.0077173000000000, -0.0019778800000000 ] - [ 0.0000037900000000, -0.0003078200000000, -0.0000786100000000 ] - [ 0.0000334400000000, 0.0011106900000000, -0.0003312300000000 ] - [ -0.0002829800000000, -0.0001043500000000, 0.0009972800000000 ] - [ -0.0000027500000000, 0.0001229600000000, -0.0003143700000000 ] - [ 0.0370103300000000, 0.0273680900000000, -0.0048460600000000 ] - [ -0.0001341600000000, -0.0003962500000000, 0.0005253800000000 ] - [ 0.0002783600000000, -0.0002857700000000, 0.0000763000000000 ] - [ 0.0016033800000000, -0.0070754900000000, -0.0017937700000000 ] - [ 0.0003160200000000, 0.0008001900000000, 0.0003995100000000 ] - [ -0.0002339100000000, 0.0005825100000000, 0.0001530800000000 ] - [ 0.0006057200000000, -0.0010141200000000, 0.0001660900000000 ] - [ 0.0004675900000000, -0.0011748200000000, 0.0002318300000000 ] - [ -0.0278496200000000, 0.0313113000000000, -0.0279351400000000 ] - [ 0.0007280500000000, 0.0004851700000000, 0.0003924400000000 ] - [ -0.0010471400000000, 0.0007049900000000, 0.0001979000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0103159900000000, 0.0605796900000000, -0.0415752000000000 ] - [ -0.0001776500000000, -0.0002355600000000, -0.0004303700000000 ] - [ 0.0001851300000000, 0.0001060400000000, -0.0003477700000000 ] - [ -0.0002197200000000, 0.0001295000000000, 0.0005068800000000 ] - [ -0.0002067200000000, 0.0001649900000000, -0.0003257600000000 ] - [ -0.0001778300000000, -0.0028645900000000, -0.0002765400000000 ] - [ -0.0003896800000000, -0.0002698400000000, 0.0006570400000000 ] - [ 0.0002316700000000, 0.0001387200000000, -0.0004124300000000 ] - [ -0.0015556800000000, 0.0041536300000000, -0.0033756700000000 ] - [ 0.0004062000000000, -0.0000956800000000, 0.0000420600000000 ] - [ -0.0005255400000000, -0.0000787400000000, -0.0000935300000000 ] - [ 0.0006600300000000, -0.0000835600000000, 0.0005929500000000 ] - [ 0.0003485900000000, 0.0000227500000000, 0.0000639800000000 ] - [ 0.0003709200000000, -0.0033281600000000, 0.0011246300000000 ] - [ 0.0003631100000000, -0.0002719900000000, -0.0001353700000000 ] - [ -0.0001661300000000, 0.0002806100000000, -0.0000515300000000 ] - [ 0.0027915800000000, 0.0035049100000000, 0.0011049100000000 ] - [ -0.0001039000000000, -0.0000967100000000, 0.0002435800000000 ] - [ 0.0002099500000000, -0.0001166000000000, 0.0006244700000000 ] - [ -0.0000646400000000, 0.0001967400000000, -0.0006272800000000 ] - [ -0.0001045300000000, 0.0000025600000000, 0.0004856900000000 ] - [ -0.0002198100000000, -0.0013781100000000, -0.0021660500000000 ] - [ -0.0002320900000000, -0.0004399700000000, 0.0005338200000000 ] - [ 0.0001738700000000, 0.0001451700000000, 0.0004009900000000 ] - [ -0.0091545100000000, 0.0003886900000000, -0.0014409300000000 ] - [ 0.0006885700000000, -0.0007254700000000, -0.0005858500000000 ] - [ -0.0005707900000000, -0.0010992900000000, 0.0001913200000000 ] - [ -0.0008620100000000, 0.0001866300000000, -0.0004459400000000 ] - [ 0.0004470100000000, 0.0007957100000000, -0.0004073700000000 ] - [ 0.0003212100000000, -0.0016597000000000, -0.0001509700000000 ] - [ 0.0005113400000000, -0.0004079500000000, 0.0005835300000000 ] - [ 0.0002858900000000, -0.0001052600000000, -0.0014929400000000 ] - [ 0.0076864300000000, 0.0015490000000000, -0.0056364300000000 ] - [ 0.0000274500000000, 0.0003092000000000, -0.0001460700000000 ] - [ 0.0002647600000000, -0.0004944500000000, -0.0001252700000000 ] - [ -0.0000664500000000, -0.0000956700000000, 0.0005398500000000 ] - [ 0.0000464600000000, -0.0002764000000000, -0.0001025700000000 ] - [ -0.0004110100000000, -0.0022913900000000, 0.0008462700000000 ] - [ 0.0000369800000000, 0.0002454500000000, 0.0003995300000000 ] - [ -0.0005157800000000, 0.0005302700000000, -0.0010047200000000 ] - [ 0.0006768700000000, 0.0003870200000000, 0.0004127900000000 ] - [ -0.0008676300000000, -0.0000883200000000, -0.0001365500000000 ] - [ 0.0057498500000000, -0.0021738800000000, 0.0016622400000000 ] - [ -0.0013213500000000, -0.0001172700000000, 0.0008035200000000 ] - [ 0.0000327100000000, 0.0003054800000000, -0.0000684700000000 ] - [ 0.0004710600000000, -0.0010147300000000, 0.0007537700000000 ] - [ 0.0002305900000000, 0.0010875300000000, 0.0022475900000000 ] - [ -0.0001081400000000, -0.0000851400000000, 0.0000567000000000 ] - [ 0.0002809000000000, 0.0003393800000000, 0.0001166100000000 ] - [ -0.0000383200000000, -0.0003184500000000, 0.0002620100000000 ] - [ -0.0065537000000000, -0.0044181700000000, 0.0003010300000000 ] - [ 0.0000117900000000, -0.0001128200000000, -0.0000663300000000 ] - [ -0.0002292500000000, 0.0003091200000000, -0.0002198800000000 ] - [ 0.0002639700000000, -0.0003293200000000, 0.0005402000000000 ] - [ 0.0027128800000000, -0.0089036900000000, 0.0136051100000000 ] - [ -0.0000431500000000, -0.0000737800000000, 0.0000721900000000 ] - [ -0.0002900500000000, 0.0003134900000000, -0.0005803000000000 ] - [ 0.0000591000000000, -0.0011804500000000, -0.0001942500000000 ] - [ -0.0003230600000000, 0.0000909600000000, -0.0000314900000000 ] - [ 0.0004521300000000, -0.0013574000000000, -0.0004475200000000 ] - [ 0.0010359300000000, -0.0002709400000000, 0.0001744100000000 ] - [ -0.0005636500000000, 0.0006257500000000, 0.0016631300000000 ] - [ -0.0004224800000000, 0.0013604900000000, -0.0010020100000000 ] - [ -0.0005944100000000, 0.0000861600000000, 0.0003370100000000 ] - [ -0.0004643300000000, -0.0004993800000000, -0.0001885000000000 ] - [ -0.0002749600000000, 0.0006520400000000, 0.0004642100000000 ] - [ -0.0005722800000000, -0.0001273800000000, 0.0003233100000000 ] - [ 0.0006466800000000, 0.0004627400000000, 0.0006523300000000 ] - [ -0.0001895500000000, 0.0004526000000000, 0.0001390600000000 ] - [ 0.0000032000000000, -0.0000972500000000, -0.0002208100000000 ] - [ -0.0005239200000000, 0.0004801500000000, -0.0000881700000000 ] - [ 0.0001962400000000, -0.0002576400000000, 0.0002329400000000 ] - [ 0.0003964600000000, 0.0005246100000000, -0.0014990500000000 ] - [ -0.0001445300000000, -0.0002246800000000, 0.0012319200000000 ] - [ -0.0003501900000000, 0.0001293900000000, 0.0007059100000000 ] - [ 0.0004632800000000, -0.0001681300000000, -0.0008497600000000 ] - [ 0.0001078100000000, 0.0024203000000000, -0.0007697100000000 ] - [ 0.0003869500000000, -0.0000253200000000, 0.0000872300000000 ] - [ 0.0014237900000000, 0.0000524700000000, 0.0010097900000000 ] - [ 0.0004415400000000, 0.0006086800000000, -0.0001270000000000 ] - [ 0.0005113700000000, -0.0001060700000000, 0.0000990500000000 ] - [ -0.0004227800000000, -0.0002739000000000, 0.0050570900000000 ] - [ 0.0010883300000000, -0.0019110700000000, -0.0005976400000000 ] - [ -0.0016947000000000, 0.0015101200000000, 0.0003461500000000 ] - [ 0.0013043900000000, 0.0031640400000000, -0.0056167200000000 ] - [ -0.0002484700000000, -0.0000957200000000, 0.0001821200000000 ] - [ 0.0004552700000000, -0.0003460000000000, 0.0002770600000000 ] - [ -0.0004414000000000, 0.0021905600000000, 0.0002353200000000 ] - [ -0.0002887100000000, 0.0003472800000000, 0.0000513500000000 ] - [ 0.0000771500000000, -0.0047196300000000, -0.0013110200000000 ] - [ -0.0018738500000000, 0.0000584800000000, -0.0024627500000000 ] - [ 0.0001010200000000, -0.0001904100000000, 0.0006394800000000 ] - [ 0.0007559800000000, 0.0071505100000000, 0.0023661300000000 ] - [ 0.0000443600000000, -0.0002490100000000, -0.0002960900000000 ] - [ -0.0000758000000000, -0.0005479600000000, -0.0000492700000000 ] - [ 0.0003281800000000, 0.0006631400000000, -0.0006224500000000 ] - [ 0.0000497600000000, 0.0004352600000000, -0.0000648800000000 ] - [ -0.0375256900000000, -0.0274537100000000, 0.0053417900000000 ] - [ 0.0001745000000000, -0.0001636000000000, -0.0001518500000000 ] - [ -0.0003177000000000, -0.0002683100000000, -0.0004516800000000 ] - [ -0.0028786400000000, 0.0082279600000000, 0.0016776300000000 ] - [ 0.0009850000000000, 0.0003491500000000, -0.0002482900000000 ] - [ -0.0010566300000000, -0.0017271800000000, -0.0000099700000000 ] - [ 0.0006875700000000, -0.0001399400000000, -0.0003229200000000 ] - [ 0.0008299900000000, 0.0000311100000000, -0.0000923900000000 ] - [ 0.0262929500000000, -0.0329065600000000, 0.0276550700000000 ] - [ 0.0005673900000000, 0.0006585300000000, -0.0005366900000000 ] - [ -0.0002462700000000, 0.0004534900000000, -0.0000437800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0612987800000000, 0.0413993300000000, -0.1078431100000000 ] - [ -0.0003656800000000, -0.0001596300000000, -0.0005194700000000 ] - [ 0.0002896900000000, 0.0000777400000000, -0.0002676300000000 ] - [ -0.0010718400000000, 0.0002373900000000, 0.0018318800000000 ] - [ -0.0004895500000000, 0.0000554200000000, -0.0005276200000000 ] - [ -0.0015980500000000, -0.0005432300000000, -0.0025014700000000 ] - [ -0.0007608000000000, -0.0003865200000000, 0.0013712600000000 ] - [ 0.0003448000000000, -0.0001440300000000, -0.0002515400000000 ] - [ 0.0027516800000000, -0.0006518500000000, 0.0105065600000000 ] - [ 0.0002056400000000, -0.0000908200000000, 0.0005816500000000 ] - [ -0.0003211900000000, -0.0000796500000000, -0.0005393600000000 ] - [ 0.0013788900000000, -0.0008107200000000, 0.0033478700000000 ] - [ 0.0000372700000000, 0.0000200400000000, 0.0008614100000000 ] - [ 0.0007289800000000, -0.0035523400000000, 0.0010124100000000 ] - [ 0.0006328000000000, -0.0001934600000000, 0.0006819900000000 ] - [ -0.0003806700000000, 0.0000285700000000, -0.0006995000000000 ] - [ 0.0141243300000000, -0.0014491000000000, 0.0069758800000000 ] - [ 0.0000404100000000, -0.0001378200000000, -0.0001843200000000 ] - [ 0.0003005300000000, -0.0002494500000000, 0.0011520400000000 ] - [ -0.0010332800000000, 0.0009642000000000, 0.0034110700000000 ] - [ 0.0003584500000000, 0.0001320100000000, -0.0002987900000000 ] - [ -0.0000340600000000, -0.0002452700000000, -0.0018477500000000 ] - [ -0.0004653600000000, -0.0007121500000000, 0.0016137800000000 ] - [ 0.0003998100000000, 0.0002631600000000, 0.0013525200000000 ] - [ 0.0038922300000000, 0.0005294900000000, -0.0014225600000000 ] - [ -0.0002970200000000, -0.0000041000000000, -0.0002965600000000 ] - [ -0.0010620900000000, -0.0010948100000000, -0.0000980900000000 ] - [ -0.0011331700000000, 0.0005323300000000, -0.0007007200000000 ] - [ -0.0011606900000000, -0.0000008500000000, 0.0004392800000000 ] - [ -0.0001782200000000, -0.0002916300000000, -0.0003880400000000 ] - [ 0.0007671300000000, -0.0005525200000000, 0.0009273200000000 ] - [ -0.0013439600000000, -0.0005371300000000, -0.0005608500000000 ] - [ -0.0051465600000000, 0.0010883800000000, -0.0037418700000000 ] - [ 0.0002281200000000, 0.0003972400000000, -0.0000101900000000 ] - [ 0.0003841700000000, -0.0001724100000000, -0.0001175300000000 ] - [ -0.0000125400000000, -0.0006748500000000, 0.0029598100000000 ] - [ 0.0003485600000000, -0.0003700200000000, 0.0000410500000000 ] - [ -0.0001450300000000, 0.0001300700000000, -0.0011619400000000 ] - [ 0.0001054100000000, 0.0009252300000000, 0.0018396700000000 ] - [ 0.0007733800000000, 0.0002072100000000, -0.0000612700000000 ] - [ 0.0008133900000000, -0.0000900500000000, 0.0001359500000000 ] - [ -0.0005614700000000, -0.0001247000000000, 0.0004436800000000 ] - [ 0.0024560600000000, -0.0010729800000000, -0.0040022100000000 ] - [ -0.0015137700000000, -0.0003426800000000, 0.0005943600000000 ] - [ 0.0005928300000000, 0.0000406700000000, -0.0005847200000000 ] - [ 0.0003664500000000, -0.0027637500000000, 0.0008530000000000 ] - [ -0.0002364100000000, -0.0006909900000000, 0.0025948800000000 ] - [ 0.0000852700000000, -0.0000070200000000, 0.0005486000000000 ] - [ 0.0004251800000000, -0.0001580100000000, 0.0001890900000000 ] - [ -0.0001967000000000, 0.0000286800000000, 0.0011308000000000 ] - [ 0.0001098400000000, 0.0007932200000000, -0.0040572100000000 ] - [ 0.0001217600000000, -0.0001181400000000, -0.0001606000000000 ] - [ -0.0000896300000000, -0.0000512100000000, -0.0004346400000000 ] - [ 0.0004783600000000, -0.0008992800000000, 0.0015953900000000 ] - [ 0.0030619800000000, -0.0149286800000000, 0.0076564400000000 ] - [ -0.0001259900000000, -0.0000727500000000, 0.0003675100000000 ] - [ -0.0011025100000000, 0.0017011800000000, 0.0017677500000000 ] - [ 0.0007935400000000, 0.0004266900000000, -0.0002589300000000 ] - [ -0.0001693800000000, 0.0001032700000000, 0.0001238200000000 ] - [ -0.0002638200000000, 0.0003692300000000, -0.0000563100000000 ] - [ 0.0012448200000000, 0.0001439600000000, -0.0001857500000000 ] - [ -0.0011045200000000, -0.0008728200000000, 0.0054184600000000 ] - [ -0.0016412100000000, 0.0006898800000000, 0.0003736300000000 ] - [ -0.0003090400000000, 0.0002159200000000, 0.0006387400000000 ] - [ -0.0009342900000000, -0.0001889800000000, 0.0000775100000000 ] - [ 0.0017654600000000, -0.0002577400000000, -0.0003473800000000 ] - [ -0.0002266700000000, -0.0002455300000000, 0.0007101600000000 ] - [ 0.0011239400000000, 0.0006755400000000, 0.0012971900000000 ] - [ -0.0008491400000000, -0.0005783900000000, -0.0006967900000000 ] - [ -0.0000089700000000, 0.0000132300000000, -0.0008392400000000 ] - [ -0.0005426900000000, 0.0002505100000000, 0.0008696000000000 ] - [ -0.0008851900000000, -0.0008370600000000, -0.0002415500000000 ] - [ 0.0007651600000000, 0.0009048600000000, 0.0008619300000000 ] - [ 0.0008032600000000, -0.0002188100000000, 0.0014633500000000 ] - [ -0.0003055400000000, -0.0000108900000000, 0.0002918200000000 ] - [ 0.0006768400000000, 0.0000285200000000, -0.0013992600000000 ] - [ 0.0009018200000000, 0.0002317600000000, 0.0011849000000000 ] - [ -0.0002374500000000, 0.0000533400000000, -0.0004502700000000 ] - [ -0.0032896100000000, -0.0002093900000000, 0.0001668000000000 ] - [ 0.0017030800000000, -0.0017402200000000, -0.0018007200000000 ] - [ 0.0001038700000000, -0.0002002700000000, -0.0003389700000000 ] - [ 0.0020996500000000, -0.0011916300000000, -0.0010176700000000 ] - [ 0.0037370200000000, -0.0016137300000000, -0.0058261200000000 ] - [ -0.0013613500000000, -0.0002839500000000, 0.0006573500000000 ] - [ 0.0018327200000000, 0.0041776600000000, -0.0058929800000000 ] - [ -0.0005089700000000, -0.0002942300000000, -0.0010811400000000 ] - [ -0.0009524400000000, -0.0000238400000000, 0.0017169700000000 ] - [ -0.0003137000000000, 0.0019608300000000, -0.0010019100000000 ] - [ -0.0004892200000000, 0.0003008900000000, -0.0008548200000000 ] - [ 0.0051549000000000, 0.0004923900000000, -0.0081890600000000 ] - [ -0.0021190600000000, 0.0062315400000000, -0.0087753300000000 ] - [ -0.0005016900000000, -0.0001079400000000, 0.0013540300000000 ] - [ 0.0012298000000000, -0.0019349500000000, 0.0036359300000000 ] - [ -0.0002095800000000, -0.0001621100000000, 0.0001213400000000 ] - [ -0.0009242500000000, 0.0004614000000000, -0.0010998300000000 ] - [ 0.0007181800000000, 0.0001159200000000, -0.0024025200000000 ] - [ -0.0000733600000000, 0.0003966600000000, 0.0002565200000000 ] - [ -0.0144966300000000, -0.0042448000000000, 0.0258408300000000 ] - [ 0.0009737200000000, 0.0001967500000000, -0.0039054900000000 ] - [ -0.0005905600000000, -0.0001113600000000, -0.0008956300000000 ] - [ -0.0030310900000000, 0.0060019000000000, 0.0069991700000000 ] - [ 0.0022298400000000, 0.0013021300000000, -0.0009285400000000 ] - [ -0.0002934400000000, -0.0002455600000000, 0.0006286200000000 ] - [ 0.0003360300000000, 0.0001975700000000, -0.0017507200000000 ] - [ 0.0015802400000000, -0.0004400000000000, -0.0006324000000000 ] - [ 0.0524788100000000, -0.0265792200000000, 0.0732626100000000 ] - [ 0.0003713500000000, 0.0010320500000000, -0.0031590700000000 ] - [ -0.0004696000000000, 0.0004920800000000, 0.0005717400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0657096400000000, -0.0426729400000000, 0.1099905700000000 ] - [ 0.0001070000000000, -0.0000541700000000, -0.0002010400000000 ] - [ -0.0000363300000000, 0.0001335100000000, -0.0004486500000000 ] - [ 0.0008132900000000, -0.0000239300000000, -0.0011131500000000 ] - [ 0.0002125700000000, 0.0001569000000000, -0.0001957500000000 ] - [ 0.0018826300000000, 0.0007549700000000, 0.0032321100000000 ] - [ 0.0005043100000000, 0.0001744600000000, -0.0006546100000000 ] - [ -0.0000877500000000, -0.0000695200000000, -0.0004703100000000 ] - [ -0.0036001200000000, 0.0006683700000000, -0.0105829500000000 ] - [ 0.0005440400000000, 0.0001151000000000, -0.0007208200000000 ] - [ -0.0004371400000000, 0.0000575700000000, 0.0003989500000000 ] - [ -0.0006250200000000, 0.0007962100000000, -0.0032240600000000 ] - [ 0.0007143100000000, -0.0000394300000000, -0.0009966000000000 ] - [ -0.0014908200000000, 0.0035529500000000, -0.0008764200000000 ] - [ 0.0001199200000000, 0.0002147100000000, -0.0005486700000000 ] - [ -0.0003772400000000, -0.0000072800000000, 0.0005678800000000 ] - [ -0.0137227500000000, 0.0015219500000000, -0.0077670900000000 ] - [ -0.0003205200000000, 0.0001956900000000, 0.0009969800000000 ] - [ -0.0000289600000000, 0.0001951300000000, -0.0003375800000000 ] - [ 0.0007682700000000, -0.0010274900000000, -0.0042507900000000 ] - [ -0.0006313700000000, -0.0001866400000000, 0.0011191600000000 ] - [ 0.0003114900000000, 0.0001779600000000, 0.0010144100000000 ] - [ 0.0001939500000000, 0.0007710100000000, -0.0024360200000000 ] - [ -0.0001288800000000, -0.0002050800000000, -0.0005360300000000 ] - [ -0.0050567800000000, -0.0013629400000000, 0.0025265900000000 ] - [ 0.0014109800000000, -0.0007885700000000, -0.0007747100000000 ] - [ 0.0022940500000000, 0.0008973700000000, -0.0004390600000000 ] - [ 0.0000086200000000, 0.0002630500000000, -0.0003625500000000 ] - [ 0.0022886700000000, 0.0007988400000000, -0.0015105400000000 ] - [ -0.0009439100000000, 0.0010885000000000, 0.0014603700000000 ] - [ 0.0003533500000000, -0.0002422300000000, 0.0001406000000000 ] - [ 0.0002039300000000, -0.0002668100000000, -0.0004948500000000 ] - [ 0.0050289200000000, -0.0004274200000000, 0.0041708400000000 ] - [ -0.0001512000000000, 0.0002248000000000, -0.0003049800000000 ] - [ -0.0004665200000000, -0.0004552900000000, -0.0001958100000000 ] - [ 0.0000912500000000, 0.0000483500000000, -0.0026545800000000 ] - [ -0.0002656700000000, -0.0002629000000000, -0.0003600900000000 ] - [ 0.0000673600000000, -0.0007655000000000, 0.0014835000000000 ] - [ -0.0000253600000000, -0.0002987500000000, -0.0015219800000000 ] - [ -0.0008634400000000, 0.0004227100000000, -0.0002632600000000 ] - [ 0.0010369200000000, 0.0000916200000000, 0.0003342300000000 ] - [ -0.0012917100000000, 0.0001218300000000, -0.0009112200000000 ] - [ -0.0006211400000000, 0.0010974600000000, 0.0035540000000000 ] - [ -0.0003409300000000, 0.0003395500000000, -0.0001299800000000 ] - [ -0.0002998800000000, -0.0000465400000000, 0.0004955100000000 ] - [ -0.0006601400000000, 0.0027664700000000, -0.0007730700000000 ] - [ 0.0005378000000000, 0.0006958500000000, -0.0025173000000000 ] - [ -0.0003848900000000, 0.0000036900000000, -0.0006360500000000 ] - [ -0.0004320700000000, 0.0001563900000000, -0.0003297900000000 ] - [ 0.0002015700000000, -0.0000322300000000, -0.0009919100000000 ] - [ -0.0001551200000000, -0.0008746900000000, 0.0042081000000000 ] - [ -0.0001186800000000, 0.0001282500000000, 0.0000194300000000 ] - [ -0.0002478200000000, 0.0000539600000000, 0.0001699000000000 ] - [ -0.0001437200000000, 0.0008930600000000, -0.0013332400000000 ] - [ -0.0033987900000000, 0.0151754800000000, -0.0075176800000000 ] - [ 0.0004557600000000, 0.0000672200000000, -0.0006327700000000 ] - [ 0.0004467300000000, -0.0017043200000000, -0.0016125800000000 ] - [ -0.0001469100000000, -0.0004415900000000, 0.0001093000000000 ] - [ -0.0004875900000000, -0.0001041400000000, -0.0002766200000000 ] - [ 0.0009275400000000, -0.0003646700000000, 0.0002231100000000 ] - [ -0.0000375200000000, -0.0003572700000000, 0.0007307500000000 ] - [ -0.0000896800000000, 0.0006457400000000, -0.0059173100000000 ] - [ 0.0028829500000000, -0.0004912600000000, -0.0009067900000000 ] - [ -0.0009024600000000, -0.0000065100000000, -0.0000952200000000 ] - [ -0.0002678000000000, 0.0004050300000000, -0.0006268100000000 ] - [ -0.0005763900000000, 0.0004761600000000, 0.0008977900000000 ] - [ -0.0009878900000000, 0.0000375500000000, -0.0001693800000000 ] - [ 0.0000031200000000, 0.0001225000000000, -0.0002276000000000 ] - [ 0.0005503400000000, 0.0005851200000000, 0.0007528000000000 ] - [ 0.0003136100000000, -0.0000142400000000, 0.0007881000000000 ] - [ 0.0002449400000000, -0.0002532400000000, -0.0009190900000000 ] - [ 0.0011913200000000, 0.0008379300000000, 0.0002987700000000 ] - [ -0.0013932500000000, -0.0009348600000000, -0.0022525000000000 ] - [ -0.0001905100000000, 0.0002187700000000, -0.0000675400000000 ] - [ -0.0003043100000000, 0.0000099200000000, 0.0011024300000000 ] - [ -0.0000676200000000, -0.0000285400000000, 0.0000018300000000 ] - [ -0.0019079000000000, -0.0001148900000000, -0.0015168800000000 ] - [ 0.0012401000000000, 0.0000702900000000, 0.0007509100000000 ] - [ 0.0022928200000000, 0.0000804700000000, 0.0001409000000000 ] - [ -0.0007007900000000, 0.0016069600000000, 0.0015061700000000 ] - [ 0.0008993400000000, 0.0000748400000000, 0.0006515900000000 ] - [ -0.0031340600000000, 0.0010770600000000, 0.0006426200000000 ] - [ -0.0027289400000000, 0.0017455200000000, 0.0055106000000000 ] - [ 0.0003615800000000, 0.0004157000000000, -0.0003589300000000 ] - [ -0.0014289500000000, -0.0044488900000000, 0.0052280300000000 ] - [ 0.0000992700000000, 0.0000431600000000, 0.0017858800000000 ] - [ 0.0013770500000000, 0.0002760100000000, -0.0010290300000000 ] - [ -0.0001058900000000, -0.0017021300000000, 0.0003152900000000 ] - [ 0.0000783600000000, -0.0000515400000000, 0.0015409600000000 ] - [ -0.0047959900000000, -0.0002678300000000, 0.0075360500000000 ] - [ 0.0016872000000000, -0.0064940100000000, 0.0081078100000000 ] - [ 0.0009198500000000, -0.0001406500000000, -0.0006490900000000 ] - [ -0.0013114100000000, 0.0014380600000000, -0.0032429900000000 ] - [ 0.0002563900000000, -0.0003950900000000, -0.0004894800000000 ] - [ 0.0008950200000000, 0.0000925900000000, 0.0007307400000000 ] - [ -0.0006815700000000, 0.0004443900000000, 0.0027761500000000 ] - [ 0.0001250100000000, 0.0001617500000000, -0.0006285300000000 ] - [ 0.0134247300000000, 0.0045288000000000, -0.0252037500000000 ] - [ -0.0009398400000000, -0.0007529300000000, 0.0042885100000000 ] - [ 0.0005554500000000, -0.0004472200000000, 0.0005261700000000 ] - [ 0.0017367700000000, -0.0048677000000000, -0.0071757600000000 ] - [ -0.0009298300000000, -0.0001488600000000, 0.0010815400000000 ] - [ -0.0009857700000000, -0.0008971400000000, -0.0004900200000000 ] - [ 0.0009609700000000, -0.0013480500000000, 0.0016031500000000 ] - [ -0.0002807600000000, -0.0007080500000000, 0.0007776400000000 ] - [ -0.0566970600000000, 0.0266028300000000, -0.0750177400000000 ] - [ 0.0009216800000000, 0.0001146400000000, 0.0030236700000000 ] - [ -0.0008174100000000, 0.0006632400000000, -0.0004227800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025191500000000, 0.0010762500000000, 0.0035321700000000 ] - [ -0.0000359200000000, -0.0000847700000000, -0.0005362900000000 ] - [ 0.0015280200000000, -0.0000441900000000, -0.0004245200000000 ] - [ 0.0003528300000000, -0.0001771000000000, -0.0006429300000000 ] - [ 0.0000208800000000, 0.0001323200000000, -0.0007045100000000 ] - [ -0.0008708000000000, 0.0008555300000000, 0.0014711400000000 ] - [ -0.0000468000000000, -0.0001218600000000, 0.0001114700000000 ] - [ 0.0028323400000000, -0.0003196600000000, -0.0003638600000000 ] - [ -0.1134445000000000, -0.0689662800000000, 0.0943397900000000 ] - [ 0.0002430300000000, 0.0000803200000000, 0.0001539000000000 ] - [ 0.0003497400000000, -0.0001367100000000, 0.0002809100000000 ] - [ 0.0005539300000000, -0.0000101900000000, 0.0000404700000000 ] - [ 0.0001448100000000, 0.0000292700000000, 0.0003425300000000 ] - [ -0.0021713300000000, 0.0016603600000000, -0.0002608900000000 ] - [ 0.0004943200000000, -0.0000833900000000, 0.0000622600000000 ] - [ 0.0009730300000000, 0.0001458000000000, 0.0006343400000000 ] - [ 0.0002523900000000, -0.0000679800000000, 0.0004103100000000 ] - [ 0.0002170900000000, -0.0000597700000000, 0.0002318800000000 ] - [ 0.0002619800000000, -0.0002722000000000, 0.0011496400000000 ] - [ -0.0018589000000000, -0.0004590100000000, -0.0069265900000000 ] - [ 0.0004612500000000, 0.0001312900000000, 0.0000909900000000 ] - [ 0.0001642600000000, 0.0001254300000000, 0.0000558100000000 ] - [ -0.0006934000000000, 0.0003264500000000, -0.0005943900000000 ] - [ 0.0008753300000000, 0.0002331100000000, 0.0021447200000000 ] - [ 0.0085954100000000, 0.0038227100000000, -0.0146837900000000 ] - [ -0.0000244400000000, -0.0002613200000000, -0.0007088100000000 ] - [ 0.0003100900000000, -0.0000609800000000, -0.0003099100000000 ] - [ 0.0008316400000000, -0.0002400500000000, -0.0003596400000000 ] - [ -0.0002356100000000, 0.0002035800000000, -0.0009435200000000 ] - [ -0.0014561800000000, 0.0005244700000000, 0.0008045900000000 ] - [ 0.0012165800000000, -0.0004681300000000, 0.0003870200000000 ] - [ 0.0030393400000000, -0.0001381500000000, 0.0000887600000000 ] - [ 0.0009464600000000, 0.0003789100000000, 0.0025087000000000 ] - [ 0.0003342300000000, 0.0004248500000000, -0.0003832600000000 ] - [ 0.0002065200000000, 0.0001418700000000, 0.0002081700000000 ] - [ -0.0005312700000000, 0.0001431300000000, -0.0012663500000000 ] - [ 0.0004233700000000, -0.0004746300000000, -0.0004551000000000 ] - [ 0.0000613500000000, -0.0007061500000000, 0.0008449900000000 ] - [ -0.0003230300000000, 0.0001036800000000, -0.0002504700000000 ] - [ 0.0061708300000000, 0.0004358400000000, 0.0004465500000000 ] - [ 0.0023018100000000, 0.0004812100000000, 0.0006533800000000 ] - [ -0.0006242500000000, -0.0001012600000000, -0.0003444900000000 ] - [ -0.0035120700000000, -0.0040470000000000, -0.0009628000000000 ] - [ -0.0011394400000000, 0.0000750200000000, 0.0000090700000000 ] - [ 0.0007986300000000, -0.0002446500000000, -0.0001224000000000 ] - [ -0.0001779700000000, -0.0001306800000000, 0.0001445800000000 ] - [ -0.0022649600000000, 0.0010246500000000, 0.0001170000000000 ] - [ 0.0001112200000000, 0.0002784100000000, 0.0005128700000000 ] - [ 0.0012052900000000, -0.0014720700000000, 0.0004791100000000 ] - [ -0.0001197600000000, -0.0007640400000000, -0.0003524700000000 ] - [ -0.0000541100000000, 0.0006752000000000, 0.0005308200000000 ] - [ 0.0002050000000000, 0.0000785800000000, -0.0001760000000000 ] - [ 0.0009361800000000, -0.0002361600000000, 0.0002664100000000 ] - [ 0.0002808700000000, -0.0001957100000000, -0.0000823600000000 ] - [ -0.0078073700000000, 0.0140401900000000, 0.0077251900000000 ] - [ 0.0001614500000000, 0.0000859000000000, -0.0000530500000000 ] - [ -0.0006446900000000, 0.0001656000000000, -0.0001009700000000 ] - [ 0.0013604600000000, 0.0021879700000000, -0.0002913700000000 ] - [ 0.0000285400000000, -0.0000240500000000, -0.0000554100000000 ] - [ 0.0015990800000000, -0.0026776200000000, 0.0002645800000000 ] - [ 0.0014491000000000, 0.0003051400000000, -0.0000066100000000 ] - [ -0.0010438800000000, -0.0001564100000000, -0.0002417600000000 ] - [ 0.0135195600000000, 0.0010907400000000, -0.0044204700000000 ] - [ -0.0000276200000000, 0.0002771300000000, 0.0004742000000000 ] - [ -0.0010325400000000, 0.0000808800000000, -0.0002807600000000 ] - [ 0.0037229200000000, -0.0010212900000000, -0.0007615600000000 ] - [ 0.0002117200000000, -0.0002396400000000, 0.0006376300000000 ] - [ 0.0014298500000000, 0.0005170500000000, 0.0003189600000000 ] - [ 0.0027932000000000, 0.0014770400000000, 0.0008236600000000 ] - [ 0.0008204000000000, 0.0001400200000000, -0.0003996900000000 ] - [ -0.0008060800000000, 0.0001243700000000, -0.0002676400000000 ] - [ -0.0002151500000000, -0.0000315500000000, 0.0000333000000000 ] - [ 0.0008217200000000, -0.0004251500000000, -0.0000883500000000 ] - [ 0.0002442600000000, 0.0003290800000000, 0.0013995500000000 ] - [ -0.0009838500000000, 0.0000696700000000, 0.0008144700000000 ] - [ -0.0004171100000000, -0.0007238700000000, 0.0001890600000000 ] - [ -0.0020243100000000, 0.0018837600000000, -0.0008592800000000 ] - [ -0.0007142400000000, 0.0002682400000000, 0.0002832600000000 ] - [ -0.0089468200000000, -0.0011760100000000, 0.0017413100000000 ] - [ 0.0013995600000000, -0.0001227100000000, 0.0002997500000000 ] - [ -0.0004540600000000, -0.0001550700000000, 0.0002927300000000 ] - [ -0.0089358800000000, 0.0066680400000000, -0.0043488200000000 ] - [ 0.0017103600000000, -0.0000088600000000, 0.0007758700000000 ] - [ -0.0003908500000000, -0.0020731400000000, 0.0001645900000000 ] - [ 0.0015762200000000, -0.0016227000000000, 0.0002433800000000 ] - [ -0.0007776000000000, -0.0007327200000000, -0.0012272700000000 ] - [ -0.0027189300000000, 0.0001610000000000, 0.0004760800000000 ] - [ 0.0000795000000000, 0.0001740300000000, -0.0005494900000000 ] - [ -0.0006782300000000, -0.0000664200000000, -0.0004404100000000 ] - [ 0.0851277900000000, 0.0456015100000000, -0.0746148600000000 ] - [ 0.0000197200000000, 0.0002045100000000, -0.0007791900000000 ] - [ -0.0012106200000000, 0.0001014300000000, 0.0003081500000000 ] - [ 0.0001731000000000, -0.0007069600000000, -0.0008129600000000 ] - [ -0.0005929600000000, -0.0002480300000000, 0.0003444900000000 ] - [ -0.0047931300000000, 0.0025412400000000, -0.0033775400000000 ] - [ 0.0003359700000000, 0.0009274900000000, 0.0005534200000000 ] - [ -0.0004334100000000, 0.0001323700000000, 0.0001638500000000 ] - [ -0.0007684000000000, -0.0012606100000000, -0.0027662800000000 ] - [ -0.0007533600000000, 0.0003483900000000, 0.0034042500000000 ] - [ -0.0013853200000000, 0.0007285900000000, -0.0012537500000000 ] - [ 0.0073100300000000, 0.0000186500000000, -0.0039186300000000 ] - [ 0.0011523900000000, 0.0006389600000000, 0.0002432700000000 ] - [ -0.0046002300000000, -0.0015896600000000, -0.0006727600000000 ] - [ 0.0000700300000000, -0.0003366500000000, 0.0001087700000000 ] - [ 0.0010521700000000, -0.0008220200000000, 0.0000772900000000 ] - [ 0.0228205400000000, 0.0002353400000000, -0.0007785500000000 ] - [ -0.0004245400000000, 0.0007212500000000, 0.0005569000000000 ] - [ -0.0030046100000000, 0.0007314800000000, -0.0005495100000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027067100000000, -0.0012866500000000, -0.0028286600000000 ] - [ -0.0002210700000000, -0.0001268100000000, -0.0001890700000000 ] - [ -0.0012595700000000, 0.0002563200000000, -0.0002992700000000 ] - [ -0.0006092500000000, 0.0003849800000000, 0.0013546000000000 ] - [ -0.0002899800000000, 0.0000747100000000, -0.0000183400000000 ] - [ 0.0011301200000000, -0.0006589900000000, -0.0007607300000000 ] - [ -0.0002160100000000, -0.0000891400000000, 0.0006134600000000 ] - [ -0.0025701800000000, 0.0001109200000000, -0.0003622000000000 ] - [ 0.1115047300000000, 0.0675864300000000, -0.0906261500000000 ] - [ 0.0005133700000000, -0.0000562800000000, -0.0002945900000000 ] - [ -0.0011006400000000, 0.0001110400000000, -0.0004107000000000 ] - [ 0.0001978600000000, -0.0000149300000000, 0.0000906600000000 ] - [ 0.0006075500000000, -0.0000561400000000, -0.0004800300000000 ] - [ 0.0014235200000000, -0.0017003700000000, 0.0004144100000000 ] - [ 0.0002569500000000, 0.0001079600000000, 0.0000691300000000 ] - [ -0.0017229300000000, -0.0001214100000000, -0.0007626300000000 ] - [ 0.0000062400000000, 0.0001269500000000, -0.0012335500000000 ] - [ -0.0004860800000000, 0.0001121900000000, 0.0005829700000000 ] - [ 0.0000063400000000, 0.0002179000000000, -0.0003217500000000 ] - [ 0.0015549600000000, 0.0003692200000000, 0.0059968100000000 ] - [ -0.0007228300000000, -0.0001852000000000, 0.0007404600000000 ] - [ 0.0000964700000000, -0.0001814400000000, -0.0008848900000000 ] - [ 0.0004217700000000, -0.0002750900000000, -0.0002189400000000 ] - [ -0.0006072800000000, -0.0001815700000000, -0.0013303600000000 ] - [ -0.0097190200000000, -0.0046630400000000, 0.0158876100000000 ] - [ 0.0011558200000000, -0.0005304600000000, -0.0003622800000000 ] - [ 0.0008874700000000, -0.0001660600000000, -0.0002318900000000 ] - [ -0.0019551200000000, 0.0010275800000000, -0.0007079900000000 ] - [ 0.0013616100000000, 0.0005866200000000, -0.0001307500000000 ] - [ 0.0003397000000000, 0.0002631000000000, 0.0002642700000000 ] - [ -0.0000872500000000, -0.0003209900000000, 0.0006783400000000 ] - [ -0.0041410800000000, -0.0006547800000000, -0.0011477300000000 ] - [ -0.0010240700000000, 0.0002499300000000, -0.0021535000000000 ] - [ -0.0002598300000000, 0.0001961800000000, 0.0000635300000000 ] - [ -0.0002801000000000, -0.0007671400000000, -0.0005230100000000 ] - [ 0.0006057800000000, -0.0007633300000000, 0.0015663600000000 ] - [ -0.0003413800000000, -0.0001581900000000, 0.0001295100000000 ] - [ -0.0001490000000000, 0.0000682700000000, -0.0005058300000000 ] - [ 0.0003983900000000, 0.0005192000000000, 0.0005649600000000 ] - [ -0.0063099400000000, 0.0001631700000000, -0.0007423200000000 ] - [ -0.0004341800000000, -0.0004733900000000, -0.0001802900000000 ] - [ -0.0012384500000000, 0.0001020200000000, -0.0001270800000000 ] - [ 0.0053879500000000, 0.0040643600000000, 0.0005192600000000 ] - [ -0.0007228800000000, -0.0000741400000000, 0.0004561800000000 ] - [ -0.0005020700000000, 0.0002495300000000, 0.0000405300000000 ] - [ -0.0001199000000000, 0.0001289100000000, -0.0000624100000000 ] - [ 0.0025504500000000, -0.0009930700000000, -0.0000382600000000 ] - [ -0.0004055700000000, -0.0002728800000000, -0.0005965700000000 ] - [ -0.0012076600000000, 0.0014837200000000, -0.0006177400000000 ] - [ 0.0001194800000000, 0.0007502500000000, 0.0004850800000000 ] - [ 0.0000370000000000, -0.0006638000000000, -0.0003937500000000 ] - [ -0.0002022300000000, -0.0000697100000000, 0.0000361800000000 ] - [ -0.0012702400000000, 0.0002386200000000, -0.0005338000000000 ] - [ 0.0000550400000000, 0.0001931300000000, 0.0003501400000000 ] - [ 0.0073620500000000, -0.0141147300000000, -0.0074386300000000 ] - [ 0.0001756200000000, -0.0000876500000000, -0.0002226400000000 ] - [ -0.0000090800000000, -0.0001616100000000, 0.0002461900000000 ] - [ -0.0007002100000000, -0.0021835900000000, 0.0001459200000000 ] - [ -0.0006813000000000, 0.0000248200000000, -0.0000954700000000 ] - [ -0.0009367800000000, 0.0026481400000000, -0.0001089500000000 ] - [ -0.0002347200000000, -0.0005191600000000, 0.0005559000000000 ] - [ -0.0001705000000000, -0.0000596300000000, -0.0003137200000000 ] - [ -0.0119975900000000, -0.0008318100000000, 0.0037735200000000 ] - [ -0.0011907600000000, -0.0000613600000000, 0.0000728300000000 ] - [ -0.0001806400000000, 0.0001342300000000, -0.0002712400000000 ] - [ -0.0024922700000000, 0.0012372200000000, 0.0013136700000000 ] - [ -0.0014223200000000, 0.0000232200000000, -0.0000911700000000 ] - [ -0.0002976000000000, 0.0002739900000000, 0.0007449800000000 ] - [ -0.0030981900000000, -0.0015376900000000, -0.0008171400000000 ] - [ -0.0005170900000000, -0.0001424600000000, 0.0003492100000000 ] - [ 0.0005022100000000, -0.0001225000000000, 0.0002131700000000 ] - [ 0.0005198500000000, 0.0000318300000000, 0.0000213900000000 ] - [ -0.0014344400000000, 0.0004219700000000, -0.0012997000000000 ] - [ 0.0003657900000000, -0.0003279000000000, 0.0000005900000000 ] - [ 0.0003682100000000, -0.0000676300000000, 0.0005837700000000 ] - [ 0.0010266400000000, 0.0007161200000000, -0.0015778900000000 ] - [ 0.0010337700000000, -0.0017295000000000, 0.0005320900000000 ] - [ 0.0017041400000000, -0.0001452600000000, 0.0000214700000000 ] - [ 0.0078957300000000, 0.0010550300000000, -0.0014621600000000 ] - [ -0.0004057900000000, -0.0000022600000000, -0.0005925400000000 ] - [ 0.0014421500000000, 0.0000275900000000, 0.0000265000000000 ] - [ 0.0078616800000000, -0.0067166600000000, 0.0039867300000000 ] - [ -0.0007185300000000, 0.0001345800000000, -0.0010743400000000 ] - [ -0.0006180800000000, 0.0021939300000000, 0.0001284300000000 ] - [ -0.0011614300000000, 0.0013995800000000, -0.0009882000000000 ] - [ 0.0003723800000000, 0.0004931500000000, 0.0019364800000000 ] - [ 0.0031139500000000, 0.0000843800000000, 0.0002092700000000 ] - [ -0.0004788100000000, 0.0000751400000000, -0.0001447200000000 ] - [ 0.0002685200000000, 0.0003105200000000, 0.0011308800000000 ] - [ -0.0835027700000000, -0.0435875400000000, 0.0709660800000000 ] - [ -0.0004231700000000, -0.0004548200000000, 0.0001046800000000 ] - [ 0.0016089100000000, -0.0003462200000000, 0.0003911100000000 ] - [ -0.0001837900000000, 0.0001674500000000, 0.0012016900000000 ] - [ 0.0006330300000000, -0.0003047500000000, -0.0007189400000000 ] - [ 0.0047578700000000, -0.0019821000000000, 0.0030013400000000 ] - [ -0.0002893800000000, -0.0003619300000000, -0.0001797500000000 ] - [ 0.0004768000000000, 0.0004246800000000, -0.0005406700000000 ] - [ 0.0007821800000000, 0.0017926600000000, 0.0031075600000000 ] - [ 0.0007939100000000, -0.0009037900000000, -0.0030175000000000 ] - [ 0.0013375000000000, -0.0012935200000000, 0.0008737000000000 ] - [ -0.0086558000000000, 0.0011887900000000, 0.0038079200000000 ] - [ 0.0001401100000000, 0.0005087900000000, -0.0000901100000000 ] - [ 0.0032954600000000, 0.0004305400000000, 0.0008039600000000 ] - [ 0.0012237500000000, -0.0008142000000000, -0.0002579300000000 ] - [ 0.0002380800000000, -0.0003232200000000, 0.0000672200000000 ] - [ -0.0240659500000000, -0.0016982900000000, 0.0001489300000000 ] - [ 0.0017092500000000, 0.0004293000000000, -0.0006874000000000 ] - [ 0.0017080100000000, 0.0004159400000000, 0.0006962900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000954800000000, -0.0042508000000000, -0.0003164700000000 ] - [ -0.0001410900000000, 0.0000009300000000, -0.0002572100000000 ] - [ 0.0002772800000000, 0.0001666700000000, -0.0004288500000000 ] - [ -0.0014126500000000, 0.0001724400000000, 0.0011648300000000 ] - [ -0.0000640000000000, 0.0000620400000000, -0.0003258800000000 ] - [ 0.0018068500000000, 0.0034342500000000, 0.0039320900000000 ] - [ -0.0000385900000000, 0.0001838300000000, 0.0001510500000000 ] - [ 0.0005779600000000, -0.0003691800000000, -0.0003714900000000 ] - [ -0.0691243500000000, -0.1394618400000000, -0.0149105500000000 ] - [ 0.0003056500000000, 0.0001453000000000, 0.0000940000000000 ] - [ -0.0002539000000000, -0.0000421200000000, -0.0000836100000000 ] - [ 0.0003818700000000, -0.0000033400000000, 0.0003847500000000 ] - [ 0.0004234800000000, -0.0000650700000000, 0.0001516200000000 ] - [ -0.0020662400000000, 0.0056241600000000, -0.0024649000000000 ] - [ 0.0004734300000000, 0.0001563400000000, 0.0004030600000000 ] - [ -0.0002450200000000, -0.0000584500000000, -0.0001079300000000 ] - [ 0.0001200200000000, -0.0002668100000000, -0.0001055600000000 ] - [ -0.0000984300000000, 0.0000702500000000, 0.0005088200000000 ] - [ 0.0002038200000000, 0.0002996600000000, 0.0003037500000000 ] - [ -0.0029602500000000, -0.0013304900000000, 0.0109904700000000 ] - [ -0.0000323500000000, -0.0000204800000000, 0.0003832200000000 ] - [ 0.0006919800000000, 0.0002713000000000, 0.0004647100000000 ] - [ -0.0005045600000000, 0.0024064300000000, -0.0016631300000000 ] - [ 0.0003979800000000, -0.0003689500000000, 0.0005437000000000 ] - [ 0.0050163300000000, -0.0020173800000000, -0.0063301100000000 ] - [ 0.0003862900000000, -0.0002775700000000, -0.0003488200000000 ] - [ 0.0026021000000000, 0.0016849600000000, -0.0007509600000000 ] - [ -0.0002144700000000, 0.0007005100000000, -0.0006342600000000 ] - [ 0.0005892400000000, 0.0002844400000000, -0.0003193400000000 ] - [ -0.0019395600000000, 0.0021626500000000, 0.0005637300000000 ] - [ 0.0007252500000000, -0.0003967700000000, 0.0005585200000000 ] - [ -0.0005835400000000, -0.0005359000000000, -0.0005028900000000 ] - [ -0.0004257000000000, -0.0004297900000000, -0.0004292100000000 ] - [ 0.0000785500000000, 0.0003094300000000, -0.0000604700000000 ] - [ -0.0000395800000000, 0.0002696400000000, -0.0006372000000000 ] - [ 0.0002280600000000, -0.0009987900000000, 0.0019431000000000 ] - [ 0.0000695600000000, -0.0003290900000000, -0.0000631600000000 ] - [ 0.0007190800000000, 0.0006051300000000, -0.0003753000000000 ] - [ 0.0000230300000000, 0.0005354700000000, 0.0000489200000000 ] - [ 0.0016591200000000, -0.0005895300000000, -0.0002319600000000 ] - [ 0.0011251000000000, -0.0002038100000000, 0.0001782100000000 ] - [ -0.0009377500000000, 0.0001590000000000, -0.0001533900000000 ] - [ -0.0021172700000000, -0.0006746900000000, 0.0026741000000000 ] - [ -0.0009793500000000, 0.0001344700000000, 0.0003127600000000 ] - [ 0.0002584600000000, -0.0001876600000000, -0.0000748200000000 ] - [ -0.0001408700000000, 0.0002589000000000, 0.0002355100000000 ] - [ 0.0028254600000000, 0.0030413900000000, -0.0043084900000000 ] - [ 0.0004174600000000, 0.0001145500000000, 0.0005287400000000 ] - [ -0.0004907700000000, -0.0003170900000000, -0.0002496500000000 ] - [ -0.0002431700000000, 0.0016327000000000, 0.0005679000000000 ] - [ 0.0014335300000000, -0.0010570900000000, 0.0009723800000000 ] - [ 0.0000322600000000, 0.0000809900000000, -0.0000304900000000 ] - [ -0.0000938700000000, -0.0002028900000000, -0.0001339500000000 ] - [ 0.0001277500000000, 0.0002787000000000, 0.0003808800000000 ] - [ 0.0078544900000000, 0.0346158700000000, 0.0155903000000000 ] - [ 0.0001378000000000, 0.0001065700000000, 0.0001204100000000 ] - [ -0.0003956600000000, -0.0004277600000000, 0.0004196900000000 ] - [ 0.0003762400000000, 0.0009548800000000, -0.0002174900000000 ] - [ -0.0002874800000000, -0.0000964600000000, -0.0000484400000000 ] - [ -0.0009426700000000, 0.0013472600000000, 0.0000403900000000 ] - [ 0.0002964000000000, 0.0000570200000000, 0.0002003300000000 ] - [ -0.0008437700000000, -0.0000033500000000, 0.0000398800000000 ] - [ -0.0002186000000000, -0.0037980400000000, 0.0000720700000000 ] - [ -0.0004225200000000, 0.0002439200000000, 0.0003656000000000 ] - [ -0.0007103300000000, 0.0001652100000000, 0.0000966000000000 ] - [ 0.0013950600000000, -0.0004362900000000, -0.0000642700000000 ] - [ -0.0003929300000000, -0.0002054800000000, 0.0004006300000000 ] - [ 0.0004521100000000, 0.0003240900000000, 0.0005914100000000 ] - [ 0.0011694400000000, 0.0027963400000000, 0.0023106700000000 ] - [ 0.0005364500000000, 0.0003175300000000, 0.0003740300000000 ] - [ -0.0002597800000000, -0.0001469100000000, -0.0000084600000000 ] - [ 0.0000138700000000, 0.0000834400000000, -0.0001064400000000 ] - [ -0.0001239800000000, -0.0005825000000000, -0.0002033500000000 ] - [ 0.0006470800000000, 0.0002247600000000, 0.0002833000000000 ] - [ -0.0003785600000000, -0.0000788900000000, 0.0007306900000000 ] - [ -0.0000005900000000, 0.0002410000000000, -0.0004923600000000 ] - [ -0.0014087200000000, -0.0030430000000000, 0.0002855800000000 ] - [ 0.0004026500000000, 0.0002076500000000, -0.0000037200000000 ] - [ -0.0030210200000000, 0.0000575600000000, 0.0011002400000000 ] - [ 0.0006610500000000, 0.0001523800000000, -0.0005008600000000 ] - [ 0.0002855800000000, -0.0000718100000000, 0.0000383200000000 ] - [ 0.0020010000000000, 0.0009997900000000, -0.0004469100000000 ] - [ 0.0006287100000000, 0.0003158600000000, -0.0011550800000000 ] - [ 0.0007198200000000, -0.0013242100000000, 0.0008595200000000 ] - [ -0.0009954400000000, -0.0083795400000000, 0.0043455800000000 ] - [ -0.0006171600000000, 0.0001692400000000, -0.0002131900000000 ] - [ -0.0002628100000000, 0.0003299300000000, 0.0004623400000000 ] - [ -0.0002916100000000, -0.0005292600000000, -0.0013220500000000 ] - [ -0.0004393500000000, -0.0005535300000000, -0.0000320800000000 ] - [ 0.0506610600000000, 0.0592587900000000, -0.0576554700000000 ] - [ -0.0000524200000000, -0.0001724100000000, -0.0008400500000000 ] - [ 0.0002432800000000, -0.0000313400000000, 0.0002796700000000 ] - [ -0.0043154500000000, -0.0015774100000000, -0.0016104900000000 ] - [ -0.0000910700000000, -0.0003294800000000, -0.0002192600000000 ] - [ -0.0004968400000000, 0.0019937200000000, -0.0005466300000000 ] - [ 0.0000628600000000, -0.0013384300000000, 0.0012086800000000 ] - [ -0.0000247600000000, 0.0001825000000000, -0.0003405500000000 ] - [ -0.0005107600000000, 0.0034719900000000, -0.0003442100000000 ] - [ 0.0018125300000000, -0.0008023100000000, -0.0029354100000000 ] - [ -0.0000462900000000, -0.0008207300000000, 0.0000263300000000 ] - [ 0.0087193300000000, -0.0105221800000000, -0.0050705100000000 ] - [ 0.0006679100000000, 0.0005365100000000, -0.0001809300000000 ] - [ -0.0009618400000000, -0.0001980100000000, 0.0002690700000000 ] - [ 0.0004818000000000, -0.0009048600000000, -0.0002128800000000 ] - [ 0.0008327800000000, -0.0009455300000000, -0.0002478900000000 ] - [ -0.0012828100000000, 0.0563240300000000, 0.0533010300000000 ] - [ 0.0010781700000000, 0.0002760100000000, -0.0007278400000000 ] - [ -0.0010763800000000, 0.0007749500000000, 0.0001636500000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003343900000000, 0.0040164800000000, 0.0010092800000000 ] - [ -0.0001265700000000, -0.0002129000000000, -0.0004663700000000 ] - [ -0.0000192500000000, 0.0000457700000000, -0.0002961600000000 ] - [ 0.0011445400000000, 0.0000405800000000, -0.0004376500000000 ] - [ -0.0001930000000000, 0.0001499300000000, -0.0003952100000000 ] - [ -0.0015297700000000, -0.0031993500000000, -0.0031716800000000 ] - [ -0.0002166200000000, -0.0003958400000000, 0.0005682100000000 ] - [ -0.0003140200000000, 0.0001577400000000, -0.0003467900000000 ] - [ 0.0674164900000000, 0.1391754400000000, 0.0144397500000000 ] - [ 0.0004466400000000, -0.0001261100000000, -0.0002290800000000 ] - [ -0.0005009600000000, 0.0000234100000000, -0.0000499900000000 ] - [ 0.0003705100000000, -0.0000152800000000, -0.0002516700000000 ] - [ 0.0003308300000000, 0.0000419700000000, -0.0002910000000000 ] - [ 0.0013012300000000, -0.0056315000000000, 0.0025845900000000 ] - [ 0.0002793800000000, -0.0001327400000000, -0.0002669400000000 ] - [ -0.0005088300000000, 0.0000810400000000, -0.0000302100000000 ] - [ 0.0001477100000000, 0.0003232500000000, -0.0007172700000000 ] - [ -0.0001743400000000, -0.0000135300000000, 0.0003119800000000 ] - [ 0.0000686900000000, -0.0003582900000000, 0.0005106000000000 ] - [ 0.0026577500000000, 0.0012976600000000, -0.0117833900000000 ] - [ -0.0002416000000000, -0.0000342100000000, 0.0004289400000000 ] - [ -0.0004158600000000, -0.0003257300000000, -0.0012765500000000 ] - [ 0.0002330000000000, -0.0023446300000000, 0.0008330400000000 ] - [ -0.0001288300000000, 0.0004256000000000, 0.0002811300000000 ] - [ -0.0061157500000000, 0.0012479600000000, 0.0073996100000000 ] - [ 0.0007395800000000, -0.0005178500000000, -0.0007218900000000 ] - [ -0.0013726800000000, -0.0018900700000000, 0.0002012100000000 ] - [ -0.0009148400000000, 0.0000957800000000, -0.0004352800000000 ] - [ 0.0005367100000000, 0.0005074300000000, -0.0007500000000000 ] - [ 0.0008045100000000, -0.0013637800000000, 0.0005093500000000 ] - [ 0.0004014000000000, -0.0003975400000000, 0.0005086400000000 ] - [ -0.0005446800000000, -0.0002532200000000, -0.0005676000000000 ] - [ 0.0003429800000000, 0.0010573700000000, 0.0007479300000000 ] - [ -0.0000006900000000, 0.0003153000000000, -0.0002554300000000 ] - [ -0.0000418900000000, -0.0008926800000000, 0.0003267900000000 ] - [ -0.0001490100000000, 0.0003711600000000, -0.0016306000000000 ] - [ 0.0000069800000000, -0.0002931700000000, -0.0002596000000000 ] - [ -0.0007893700000000, -0.0012264700000000, 0.0006862200000000 ] - [ 0.0000535800000000, 0.0000866000000000, 0.0002637300000000 ] - [ -0.0017333200000000, 0.0012212000000000, -0.0000851600000000 ] - [ 0.0007300700000000, 0.0001956400000000, 0.0002897000000000 ] - [ -0.0009200200000000, -0.0001610700000000, -0.0003144600000000 ] - [ 0.0039662800000000, 0.0006572200000000, -0.0031231400000000 ] - [ -0.0008784000000000, -0.0001278500000000, 0.0001529600000000 ] - [ 0.0000363700000000, 0.0001825200000000, -0.0000090400000000 ] - [ -0.0001547700000000, -0.0002584200000000, -0.0001518600000000 ] - [ -0.0025028900000000, -0.0030045900000000, 0.0043318800000000 ] - [ -0.0007168000000000, -0.0001113800000000, -0.0006159000000000 ] - [ 0.0004869600000000, 0.0003056100000000, 0.0001097000000000 ] - [ 0.0002432600000000, -0.0016222500000000, -0.0004276600000000 ] - [ -0.0014249000000000, 0.0010408600000000, -0.0008300400000000 ] - [ -0.0000319800000000, -0.0000827100000000, -0.0001084400000000 ] - [ -0.0002424700000000, 0.0001967200000000, -0.0001331900000000 ] - [ 0.0002061400000000, -0.0002802500000000, -0.0001119300000000 ] - [ -0.0078841800000000, -0.0339952300000000, -0.0150241400000000 ] - [ 0.0001965300000000, -0.0001025900000000, -0.0003912700000000 ] - [ -0.0002579500000000, 0.0004217300000000, -0.0002673000000000 ] - [ 0.0002772700000000, -0.0009487400000000, 0.0000685500000000 ] - [ -0.0003646600000000, 0.0001037700000000, -0.0001024000000000 ] - [ 0.0016023400000000, -0.0013432300000000, 0.0001091200000000 ] - [ 0.0009154900000000, -0.0002706600000000, 0.0003459600000000 ] - [ -0.0003708400000000, -0.0002071400000000, -0.0005881700000000 ] - [ 0.0013901900000000, 0.0040126500000000, -0.0006004500000000 ] - [ -0.0007961100000000, -0.0000334100000000, 0.0001776000000000 ] - [ -0.0004990000000000, 0.0000474000000000, -0.0006404500000000 ] - [ -0.0001827500000000, 0.0006498100000000, 0.0006110100000000 ] - [ -0.0008165400000000, -0.0000090000000000, 0.0001464400000000 ] - [ 0.0006682800000000, 0.0004703800000000, 0.0004806400000000 ] - [ -0.0016063400000000, -0.0029947300000000, -0.0024135200000000 ] - [ -0.0002324200000000, -0.0003157600000000, -0.0004261700000000 ] - [ -0.0000439500000000, 0.0001450500000000, -0.0000450100000000 ] - [ 0.0002892800000000, -0.0000821000000000, 0.0001596800000000 ] - [ -0.0004865600000000, 0.0005753000000000, -0.0011939200000000 ] - [ -0.0000341500000000, -0.0002227000000000, 0.0011125100000000 ] - [ -0.0002336200000000, 0.0000777200000000, 0.0006644500000000 ] - [ 0.0006141100000000, -0.0002360600000000, -0.0009066500000000 ] - [ 0.0004009700000000, 0.0031594800000000, -0.0005958600000000 ] - [ 0.0005944000000000, -0.0000869600000000, 0.0003061800000000 ] - [ 0.0019892500000000, -0.0001856900000000, -0.0008025000000000 ] - [ 0.0003354900000000, -0.0002770000000000, 0.0002024700000000 ] - [ 0.0007085200000000, -0.0000549200000000, 0.0002755400000000 ] - [ -0.0029816300000000, -0.0011716200000000, 0.0001628400000000 ] - [ 0.0003668300000000, -0.0001854200000000, 0.0008437800000000 ] - [ -0.0017047300000000, 0.0014403300000000, -0.0005663600000000 ] - [ 0.0013891300000000, 0.0081243300000000, -0.0050060600000000 ] - [ 0.0002112000000000, -0.0004195900000000, 0.0009197000000000 ] - [ 0.0006644900000000, -0.0000847900000000, 0.0002266400000000 ] - [ -0.0001156400000000, 0.0007706200000000, 0.0006115000000000 ] - [ 0.0000345300000000, 0.0008010900000000, 0.0007287000000000 ] - [ -0.0492845300000000, -0.0593573700000000, 0.0557487600000000 ] - [ -0.0003537100000000, -0.0000805500000000, 0.0001572500000000 ] - [ 0.0001657900000000, -0.0002156500000000, 0.0004265400000000 ] - [ 0.0042361100000000, 0.0010219600000000, 0.0019717700000000 ] - [ 0.0001367700000000, -0.0002294300000000, -0.0001542000000000 ] - [ 0.0004516100000000, -0.0014309400000000, 0.0001622200000000 ] - [ -0.0000233400000000, 0.0018874900000000, -0.0008210000000000 ] - [ 0.0000736800000000, 0.0003738800000000, -0.0000358900000000 ] - [ 0.0004998300000000, -0.0028915500000000, 0.0007140500000000 ] - [ -0.0017566800000000, 0.0002455900000000, 0.0032703800000000 ] - [ 0.0000078700000000, 0.0002670600000000, -0.0003999300000000 ] - [ -0.0099557000000000, 0.0116545500000000, 0.0049052100000000 ] - [ 0.0006231700000000, 0.0006109600000000, 0.0003337900000000 ] - [ -0.0003243800000000, -0.0009421300000000, -0.0001261200000000 ] - [ 0.0008117900000000, -0.0002455400000000, 0.0000644700000000 ] - [ 0.0004575200000000, -0.0002059900000000, 0.0003903900000000 ] - [ -0.0001887800000000, -0.0572705800000000, -0.0517178200000000 ] - [ 0.0002185400000000, 0.0008670500000000, 0.0005872500000000 ] - [ -0.0002147000000000, 0.0003820000000000, -0.0000142200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0112035800000000, 0.0033839400000000, 0.0110289900000000 ] - [ 0.0000185700000000, 0.0000130100000000, 0.0002803900000000 ] - [ 0.0000178800000000, 0.0001277300000000, -0.0008332300000000 ] - [ -0.0047117700000000, 0.0006159800000000, 0.0036431000000000 ] - [ -0.0000371200000000, -0.0000347200000000, 0.0005646100000000 ] - [ 0.0016171100000000, 0.0011410200000000, 0.0012957100000000 ] - [ -0.0013487600000000, 0.0001003500000000, 0.0009917600000000 ] - [ -0.0002850000000000, -0.0000821000000000, -0.0010055400000000 ] - [ 0.0905097400000000, -0.0178542300000000, -0.2599838700000000 ] - [ 0.0006063800000000, -0.0001423700000000, 0.0004713200000000 ] - [ -0.0007216900000000, -0.0000427000000000, -0.0005759000000000 ] - [ 0.0004038500000000, -0.0003429500000000, 0.0020142900000000 ] - [ 0.0007805300000000, 0.0001972700000000, 0.0007931100000000 ] - [ -0.0007079100000000, 0.0024964800000000, -0.0046868400000000 ] - [ 0.0003803200000000, 0.0003481500000000, 0.0011870600000000 ] - [ -0.0010789000000000, 0.0000535700000000, -0.0009012000000000 ] - [ 0.0022021700000000, -0.0008802900000000, 0.0020698300000000 ] - [ -0.0002485300000000, 0.0001814600000000, 0.0010398300000000 ] - [ 0.0006026700000000, 0.0001082000000000, -0.0003137300000000 ] - [ -0.0113079200000000, 0.0044402600000000, 0.0325965100000000 ] - [ -0.0004195000000000, -0.0002693200000000, 0.0012846600000000 ] - [ 0.0004878400000000, 0.0005219900000000, 0.0007162700000000 ] - [ -0.0002883200000000, -0.0005110400000000, -0.0010860200000000 ] - [ 0.0014498600000000, -0.0000195500000000, -0.0003264900000000 ] - [ -0.0215203100000000, -0.0065374100000000, 0.0170244300000000 ] - [ 0.0009504800000000, -0.0004016600000000, 0.0003023800000000 ] - [ -0.0000096000000000, -0.0005444200000000, -0.0025834300000000 ] - [ -0.0011040700000000, 0.0006888500000000, -0.0010807000000000 ] - [ 0.0012490000000000, 0.0004844000000000, 0.0010796700000000 ] - [ -0.0010907700000000, 0.0008481000000000, -0.0000653100000000 ] - [ 0.0000591200000000, -0.0002809100000000, 0.0008548200000000 ] - [ -0.0021094200000000, -0.0003793200000000, -0.0016910600000000 ] - [ 0.0019823700000000, -0.0006281500000000, -0.0036801300000000 ] - [ -0.0001849300000000, 0.0001375900000000, 0.0006036100000000 ] - [ -0.0003072300000000, -0.0007862600000000, -0.0022066700000000 ] - [ 0.0009556400000000, -0.0019445700000000, 0.0064570000000000 ] - [ -0.0002774800000000, -0.0001068700000000, 0.0007913000000000 ] - [ 0.0006192000000000, 0.0004326100000000, -0.0014594800000000 ] - [ 0.0004222200000000, 0.0010603800000000, 0.0020341100000000 ] - [ -0.0014941200000000, 0.0012382700000000, -0.0049929700000000 ] - [ 0.0003082900000000, -0.0002698200000000, -0.0004397400000000 ] - [ -0.0013912100000000, 0.0003306900000000, 0.0001180900000000 ] - [ 0.0008648500000000, 0.0047623500000000, 0.0004149600000000 ] - [ -0.0009621000000000, -0.0000557900000000, 0.0012204000000000 ] - [ -0.0003576200000000, 0.0003343400000000, 0.0000453300000000 ] - [ -0.0000773600000000, -0.0003507000000000, 0.0011114600000000 ] - [ -0.0039157500000000, -0.0113764500000000, -0.0011050000000000 ] - [ 0.0004728300000000, 0.0002461800000000, 0.0003472000000000 ] - [ 0.0001866400000000, -0.0000339400000000, -0.0009071000000000 ] - [ -0.0005585600000000, 0.0040467100000000, 0.0026985800000000 ] - [ 0.0017599000000000, 0.0013145400000000, -0.0000614600000000 ] - [ -0.0000625900000000, -0.0000593600000000, 0.0003212900000000 ] - [ -0.0007049500000000, 0.0002198900000000, -0.0010397000000000 ] - [ -0.0001797600000000, 0.0003714900000000, 0.0016272300000000 ] - [ 0.0056986500000000, 0.0168567300000000, -0.0059555500000000 ] - [ 0.0000917800000000, 0.0000719100000000, 0.0006863300000000 ] - [ -0.0003429400000000, -0.0003043600000000, 0.0015718500000000 ] - [ -0.0017386200000000, -0.0025906600000000, -0.0008447800000000 ] - [ -0.0005048400000000, -0.0001287300000000, 0.0001251800000000 ] - [ -0.0005134200000000, 0.0014045700000000, -0.0012519400000000 ] - [ -0.0004192600000000, -0.0005259100000000, 0.0003169500000000 ] - [ -0.0011041000000000, 0.0002507700000000, 0.0019858500000000 ] - [ -0.0087391100000000, -0.0002764500000000, -0.0036257700000000 ] - [ -0.0005527100000000, 0.0001982600000000, 0.0004223700000000 ] - [ -0.0008252400000000, -0.0001703800000000, 0.0009030400000000 ] - [ -0.0033901300000000, 0.0012810700000000, 0.0005603800000000 ] - [ -0.0004554900000000, -0.0001408700000000, 0.0005077700000000 ] - [ -0.0005421700000000, 0.0001371000000000, 0.0010500700000000 ] - [ -0.0005149000000000, 0.0009157900000000, 0.0040438900000000 ] - [ -0.0011472200000000, 0.0007828600000000, -0.0009889100000000 ] - [ -0.0001707600000000, 0.0001083600000000, -0.0000067200000000 ] - [ 0.0000816800000000, -0.0000983800000000, -0.0005237500000000 ] - [ -0.0007702700000000, 0.0013246600000000, -0.0026989800000000 ] - [ 0.0007837100000000, -0.0004851000000000, -0.0006426800000000 ] - [ -0.0000805000000000, -0.0000826700000000, 0.0009420200000000 ] - [ 0.0012988500000000, 0.0005796200000000, -0.0007827100000000 ] - [ 0.0000434000000000, -0.0007995800000000, 0.0022966200000000 ] - [ 0.0011392600000000, 0.0002018500000000, -0.0007981500000000 ] - [ 0.0126996400000000, 0.0006600400000000, 0.0070517500000000 ] - [ 0.0000889200000000, 0.0001163300000000, -0.0029709300000000 ] - [ 0.0009200200000000, -0.0000353000000000, -0.0005971900000000 ] - [ 0.0032805000000000, -0.0040204700000000, 0.0068162100000000 ] - [ 0.0001019600000000, -0.0002760600000000, -0.0057709300000000 ] - [ 0.0008088900000000, 0.0022061200000000, 0.0022808100000000 ] - [ 0.0009668100000000, 0.0037204900000000, 0.0119780900000000 ] - [ -0.0010989300000000, -0.0002474200000000, -0.0004196500000000 ] - [ 0.0027499800000000, 0.0000785800000000, 0.0001470100000000 ] - [ -0.0001400200000000, -0.0003105300000000, -0.0027433500000000 ] - [ -0.0006731500000000, -0.0003159300000000, -0.0000476000000000 ] - [ -0.0642731500000000, -0.0434658500000000, 0.0997012600000000 ] - [ -0.0003212100000000, 0.0013031100000000, -0.0042038200000000 ] - [ 0.0013635300000000, -0.0003971200000000, 0.0003916400000000 ] - [ -0.0025611300000000, -0.0024652700000000, -0.0006417900000000 ] - [ 0.0002528100000000, -0.0003736800000000, -0.0016483700000000 ] - [ -0.0008282300000000, -0.0008576500000000, 0.0030998900000000 ] - [ 0.0014840300000000, -0.0027692700000000, -0.0009092800000000 ] - [ 0.0001146000000000, 0.0004572100000000, -0.0013362900000000 ] - [ -0.0118091100000000, 0.0000474600000000, 0.0017570100000000 ] - [ 0.0057909800000000, -0.0012335200000000, -0.0130348400000000 ] - [ -0.0000551700000000, 0.0002146200000000, 0.0016258500000000 ] - [ -0.0003250800000000, -0.0057142300000000, 0.0009729800000000 ] - [ 0.0002690400000000, 0.0004118500000000, -0.0019184100000000 ] - [ 0.0006418700000000, -0.0000184500000000, 0.0017204800000000 ] - [ 0.0016849100000000, -0.0010399600000000, -0.0014818200000000 ] - [ 0.0004589500000000, -0.0005074300000000, -0.0013360700000000 ] - [ -0.0048260400000000, 0.0496432400000000, 0.1000414700000000 ] - [ 0.0031637300000000, -0.0000376100000000, -0.0031705500000000 ] - [ 0.0000966200000000, 0.0004053700000000, 0.0013503100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0107515600000000, -0.0035374100000000, -0.0100761600000000 ] - [ -0.0002834500000000, -0.0002207200000000, -0.0010104400000000 ] - [ 0.0002418100000000, 0.0000772200000000, 0.0001107200000000 ] - [ 0.0044644200000000, -0.0004156700000000, -0.0029353800000000 ] - [ -0.0002361500000000, 0.0002378600000000, -0.0012889500000000 ] - [ -0.0013746700000000, -0.0009560000000000, -0.0006006300000000 ] - [ 0.0010869300000000, -0.0003115000000000, -0.0002557300000000 ] - [ 0.0005533000000000, -0.0001264300000000, 0.0002783800000000 ] - [ -0.0944742000000000, 0.0115138500000000, 0.2577077500000000 ] - [ 0.0001489600000000, 0.0001673200000000, -0.0006103000000000 ] - [ -0.0000316200000000, 0.0000089900000000, 0.0004339900000000 ] - [ 0.0003487300000000, 0.0003081900000000, -0.0018817900000000 ] - [ -0.0000373300000000, -0.0002347100000000, -0.0009240900000000 ] - [ -0.0000374000000000, -0.0025435300000000, 0.0048461000000000 ] - [ 0.0003745300000000, -0.0003237400000000, -0.0010560800000000 ] - [ 0.0003232700000000, -0.0000260300000000, 0.0007632100000000 ] - [ -0.0019238100000000, 0.0009308700000000, -0.0028925200000000 ] - [ -0.0000161100000000, -0.0001288800000000, -0.0002213900000000 ] - [ -0.0003372800000000, -0.0001664900000000, 0.0011494300000000 ] - [ 0.0112116900000000, -0.0046598900000000, -0.0341068900000000 ] - [ 0.0001609100000000, 0.0002190100000000, -0.0004564800000000 ] - [ -0.0002232200000000, -0.0005784100000000, -0.0015453100000000 ] - [ 0.0000209800000000, 0.0005624800000000, 0.0002827500000000 ] - [ -0.0011955000000000, 0.0000684500000000, 0.0011548500000000 ] - [ 0.0200660500000000, 0.0055985200000000, -0.0155944700000000 ] - [ 0.0001776600000000, -0.0003854300000000, -0.0013765900000000 ] - [ 0.0012218600000000, 0.0003292700000000, 0.0020447700000000 ] - [ -0.0000283000000000, 0.0000983500000000, 0.0000113700000000 ] - [ -0.0001269800000000, 0.0002999000000000, -0.0021536600000000 ] - [ -0.0000289700000000, -0.0000614200000000, 0.0011335000000000 ] - [ 0.0010747200000000, -0.0005118000000000, 0.0002196000000000 ] - [ 0.0009702300000000, -0.0004130200000000, 0.0006131200000000 ] - [ -0.0020581100000000, 0.0012560100000000, 0.0039842300000000 ] - [ 0.0002627200000000, 0.0004921300000000, -0.0009251800000000 ] - [ 0.0002325900000000, 0.0001564500000000, 0.0018846500000000 ] - [ -0.0008731300000000, 0.0013109500000000, -0.0061674500000000 ] - [ 0.0003621200000000, -0.0005316500000000, -0.0011222900000000 ] - [ -0.0006992000000000, -0.0010577500000000, 0.0017714300000000 ] - [ -0.0003482400000000, -0.0004356600000000, -0.0017166200000000 ] - [ 0.0014429300000000, -0.0006038600000000, 0.0046622800000000 ] - [ 0.0015514500000000, 0.0002730100000000, 0.0009082000000000 ] - [ -0.0004681900000000, -0.0003263700000000, -0.0005861300000000 ] - [ 0.0010292400000000, -0.0047112300000000, -0.0008758700000000 ] - [ -0.0009016600000000, 0.0000588900000000, -0.0007545200000000 ] - [ 0.0006557800000000, -0.0003344800000000, -0.0001359400000000 ] - [ -0.0002214700000000, 0.0003519300000000, -0.0010259900000000 ] - [ 0.0042409000000000, 0.0115154900000000, 0.0011497600000000 ] - [ -0.0007725000000000, -0.0002316900000000, -0.0004313600000000 ] - [ -0.0001863500000000, 0.0000267200000000, 0.0007724000000000 ] - [ 0.0005668200000000, -0.0040651100000000, -0.0025789600000000 ] - [ -0.0017656100000000, -0.0013111300000000, 0.0001842300000000 ] - [ 0.0000677700000000, 0.0000686900000000, -0.0004602100000000 ] - [ 0.0003666600000000, -0.0002179800000000, 0.0007666700000000 ] - [ 0.0005208400000000, -0.0003728900000000, -0.0013585900000000 ] - [ -0.0059847800000000, -0.0169406600000000, 0.0060469600000000 ] - [ 0.0002413000000000, -0.0000685200000000, -0.0009543500000000 ] - [ -0.0003187500000000, 0.0003106800000000, -0.0014344100000000 ] - [ 0.0023896800000000, 0.0025810900000000, 0.0006997800000000 ] - [ -0.0001517500000000, 0.0001314400000000, -0.0002631900000000 ] - [ 0.0011642800000000, -0.0013949100000000, 0.0013972400000000 ] - [ 0.0016332900000000, 0.0003094500000000, 0.0002305600000000 ] - [ -0.0001019700000000, -0.0004644200000000, -0.0025356100000000 ] - [ 0.0099983100000000, 0.0005022400000000, 0.0031241800000000 ] - [ -0.0006697500000000, 0.0000196900000000, 0.0001284500000000 ] - [ -0.0003929800000000, 0.0003877800000000, -0.0014563500000000 ] - [ 0.0045951200000000, -0.0010602700000000, -0.0000136500000000 ] - [ -0.0007452800000000, -0.0000747000000000, 0.0000444300000000 ] - [ 0.0016794900000000, 0.0006553100000000, 0.0000240700000000 ] - [ 0.0001769000000000, -0.0009765700000000, -0.0040191800000000 ] - [ 0.0014565400000000, -0.0007895200000000, 0.0009361700000000 ] - [ -0.0001324300000000, -0.0001072000000000, -0.0000426800000000 ] - [ 0.0002207500000000, 0.0000963500000000, 0.0005779800000000 ] - [ 0.0001580000000000, -0.0013167100000000, 0.0013057100000000 ] - [ -0.0001695000000000, 0.0004839500000000, 0.0020415700000000 ] - [ -0.0005322000000000, 0.0000824800000000, 0.0004499900000000 ] - [ -0.0006855100000000, -0.0005784200000000, -0.0006210000000000 ] - [ -0.0010230000000000, 0.0009223700000000, -0.0026092800000000 ] - [ -0.0001504400000000, -0.0000797700000000, 0.0011017800000000 ] - [ -0.0136879900000000, -0.0007891900000000, -0.0067030300000000 ] - [ 0.0009111600000000, -0.0002476400000000, 0.0026780600000000 ] - [ 0.0000718200000000, -0.0000907200000000, 0.0009120900000000 ] - [ -0.0042358700000000, 0.0038740200000000, -0.0070984100000000 ] - [ 0.0008953800000000, 0.0003998000000000, 0.0054736800000000 ] - [ -0.0018119300000000, -0.0020789600000000, -0.0019737000000000 ] - [ -0.0005572500000000, -0.0039563200000000, -0.0127358400000000 ] - [ 0.0006965700000000, 0.0000042600000000, 0.0011188000000000 ] - [ -0.0023443600000000, 0.0001667100000000, 0.0005485200000000 ] - [ -0.0002647600000000, 0.0005630400000000, 0.0020459400000000 ] - [ 0.0002672200000000, 0.0005613500000000, 0.0007304600000000 ] - [ 0.0683844200000000, 0.0464358400000000, -0.1032615100000000 ] - [ -0.0000914300000000, -0.0015419200000000, 0.0035160100000000 ] - [ -0.0009582200000000, 0.0001497400000000, 0.0003179900000000 ] - [ 0.0025487600000000, 0.0019096800000000, 0.0010410300000000 ] - [ -0.0002099200000000, -0.0001793700000000, 0.0012754800000000 ] - [ 0.0007789700000000, 0.0014164400000000, -0.0034977800000000 ] - [ -0.0014423200000000, 0.0033492100000000, 0.0012696700000000 ] - [ -0.0000691000000000, 0.0000987900000000, 0.0009627300000000 ] - [ 0.0117008300000000, 0.0004918400000000, -0.0013284700000000 ] - [ -0.0057764600000000, 0.0006797800000000, 0.0134524500000000 ] - [ 0.0000121100000000, -0.0007677400000000, -0.0020099500000000 ] - [ -0.0010598500000000, 0.0069278700000000, -0.0010589100000000 ] - [ 0.0010307300000000, 0.0007516900000000, 0.0020717600000000 ] - [ -0.0019299400000000, -0.0011278300000000, -0.0015722900000000 ] - [ -0.0003976900000000, -0.0001083100000000, 0.0013252800000000 ] - [ 0.0008363600000000, -0.0006479200000000, 0.0014805700000000 ] - [ 0.0029736300000000, -0.0469458400000000, -0.0946854300000000 ] - [ -0.0018865900000000, 0.0011914100000000, 0.0030334600000000 ] - [ -0.0013844800000000, 0.0007494100000000, -0.0011952400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0137070200000000, -0.0027602500000000, 0.0141868200000000 ] - [ 0.0009193600000000, -0.0000839400000000, -0.0001778900000000 ] - [ 0.0005048400000000, 0.0001867900000000, -0.0005230800000000 ] - [ -0.0017655100000000, 0.0000436900000000, 0.0012580800000000 ] - [ 0.0016207400000000, 0.0000776100000000, 0.0001404700000000 ] - [ -0.0008077200000000, -0.0002440400000000, 0.0001872600000000 ] - [ -0.0009143500000000, -0.0002064100000000, 0.0006847300000000 ] - [ 0.0006761300000000, -0.0001498800000000, -0.0006248600000000 ] - [ -0.0002505200000000, -0.0000053300000000, 0.0021250400000000 ] - [ 0.0007245200000000, -0.0000309700000000, -0.0001882600000000 ] - [ -0.0002442000000000, -0.0000789500000000, -0.0005450000000000 ] - [ -0.0013445800000000, -0.0028015300000000, 0.0113409200000000 ] - [ 0.0009622400000000, 0.0000931000000000, -0.0003677500000000 ] - [ -0.0003383800000000, -0.0005612700000000, 0.0004307900000000 ] - [ -0.0001878800000000, 0.0003808200000000, 0.0002283500000000 ] - [ 0.0003673600000000, 0.0002706600000000, -0.0014018000000000 ] - [ -0.0848477300000000, -0.0210896400000000, -0.0500167200000000 ] - [ 0.0003868100000000, 0.0000512400000000, 0.0003356500000000 ] - [ 0.0003783100000000, -0.0000682800000000, 0.0004817100000000 ] - [ -0.0005597500000000, 0.0001696300000000, -0.0001041700000000 ] - [ 0.0023418700000000, -0.0002698000000000, 0.0004404600000000 ] - [ -0.0008388300000000, -0.0002185500000000, -0.0010259600000000 ] - [ -0.0003315400000000, -0.0000463000000000, -0.0002668400000000 ] - [ 0.0004524100000000, 0.0000529800000000, 0.0004890100000000 ] - [ 0.0027902900000000, 0.0003803200000000, 0.0010362900000000 ] - [ 0.0011307500000000, -0.0008166200000000, -0.0006696700000000 ] - [ -0.0001186000000000, -0.0004545700000000, -0.0002845500000000 ] - [ -0.0009176400000000, 0.0004383200000000, -0.0006214100000000 ] - [ 0.0025469800000000, 0.0005105100000000, -0.0009457500000000 ] - [ 0.0000943700000000, 0.0001215400000000, 0.0005600000000000 ] - [ 0.0004213200000000, -0.0003037300000000, 0.0007314000000000 ] - [ -0.0010735600000000, -0.0004955400000000, -0.0006919700000000 ] - [ -0.0037338900000000, 0.0002750100000000, -0.0024491100000000 ] - [ 0.0005580400000000, 0.0006837200000000, 0.0002871500000000 ] - [ 0.0003258900000000, -0.0001750900000000, 0.0000057600000000 ] - [ -0.0000820600000000, -0.0004453000000000, -0.0018483100000000 ] - [ 0.0008055200000000, -0.0005251000000000, 0.0006650500000000 ] - [ -0.0005135600000000, -0.0005710200000000, 0.0000282700000000 ] - [ -0.0001611200000000, -0.0000885500000000, -0.0002532100000000 ] - [ 0.0006474500000000, 0.0001067800000000, 0.0002777600000000 ] - [ 0.0007564600000000, 0.0000789600000000, 0.0000796900000000 ] - [ -0.0012602900000000, -0.0003495400000000, -0.0000429100000000 ] - [ 0.0017260800000000, -0.0011662100000000, 0.0002013000000000 ] - [ -0.0001265200000000, 0.0003949100000000, -0.0000516900000000 ] - [ 0.0013336600000000, 0.0006639700000000, -0.0008053200000000 ] - [ -0.0048219100000000, -0.0016641400000000, 0.0002972300000000 ] - [ -0.0000696000000000, -0.0001440700000000, 0.0004996900000000 ] - [ 0.0001270900000000, 0.0000192400000000, 0.0000027500000000 ] - [ 0.0003317800000000, -0.0000520900000000, -0.0000185600000000 ] - [ -0.0004027000000000, 0.0003227700000000, -0.0001023800000000 ] - [ -0.0040569800000000, 0.0007539600000000, -0.0009375600000000 ] - [ 0.0005514100000000, -0.0004305300000000, 0.0001736500000000 ] - [ -0.0000124400000000, 0.0002787600000000, -0.0007075400000000 ] - [ -0.0009409200000000, -0.0005927900000000, 0.0001326800000000 ] - [ -0.0003963000000000, -0.0018256700000000, 0.0015477400000000 ] - [ 0.0007596900000000, 0.0000005100000000, -0.0002390500000000 ] - [ 0.0002589100000000, -0.0021235200000000, -0.0008352300000000 ] - [ 0.0010837000000000, 0.0003555400000000, -0.0001375700000000 ] - [ -0.0001220900000000, 0.0002471200000000, 0.0001706500000000 ] - [ 0.0000430200000000, -0.0003787500000000, -0.0001921900000000 ] - [ 0.0016927700000000, 0.0003086600000000, -0.0000869600000000 ] - [ 0.0069368900000000, 0.0021911300000000, -0.0107338900000000 ] - [ -0.0004656500000000, 0.0005681200000000, -0.0004726800000000 ] - [ -0.0000752800000000, 0.0003234900000000, 0.0005356700000000 ] - [ -0.0020226900000000, -0.0004943900000000, 0.0000149300000000 ] - [ 0.0025365500000000, -0.0003141000000000, -0.0003353800000000 ] - [ 0.0002215900000000, -0.0004012400000000, 0.0006333600000000 ] - [ 0.0013486800000000, 0.0006089000000000, 0.0014856800000000 ] - [ -0.0003785500000000, -0.0001227300000000, -0.0001645300000000 ] - [ -0.0001284800000000, 0.0000976200000000, 0.0000396000000000 ] - [ -0.0007767100000000, 0.0022124200000000, 0.0012164100000000 ] - [ 0.0022585700000000, 0.0005177200000000, 0.0007454500000000 ] - [ -0.0008760800000000, -0.0011472400000000, -0.0006830800000000 ] - [ -0.0004002200000000, 0.0001440000000000, 0.0007804600000000 ] - [ -0.0003609000000000, 0.0000396400000000, 0.0006082900000000 ] - [ 0.0005895500000000, -0.0000665500000000, -0.0009156100000000 ] - [ 0.0002779200000000, 0.0005265300000000, -0.0000450900000000 ] - [ -0.0004762700000000, 0.0001992500000000, -0.0009305500000000 ] - [ -0.0033259400000000, 0.0002727100000000, -0.0000756900000000 ] - [ 0.0003048200000000, 0.0018295200000000, 0.0003160000000000 ] - [ 0.0002348000000000, -0.0004834900000000, -0.0006471500000000 ] - [ 0.0001394300000000, -0.0006246200000000, 0.0002811000000000 ] - [ -0.0035485700000000, 0.0050133900000000, 0.0035721200000000 ] - [ -0.0017722700000000, -0.0003661100000000, 0.0001297200000000 ] - [ 0.0009289000000000, 0.0006046200000000, -0.0013218600000000 ] - [ -0.0011957900000000, -0.0002151200000000, 0.0003471500000000 ] - [ -0.0030863300000000, -0.0005118600000000, 0.0023404900000000 ] - [ 0.0010280000000000, 0.0002429100000000, -0.0005649600000000 ] - [ -0.0009395700000000, 0.0001213900000000, 0.0002985400000000 ] - [ 0.0017222200000000, 0.0001920900000000, -0.0017998100000000 ] - [ 0.0304472800000000, 0.0224929400000000, -0.0245109400000000 ] - [ -0.0010652900000000, -0.0009389700000000, 0.0013264100000000 ] - [ 0.0018515800000000, 0.0008589800000000, 0.0007939400000000 ] - [ -0.0025403700000000, 0.0003342200000000, -0.0016236800000000 ] - [ -0.0009528400000000, 0.0004957800000000, -0.0004074800000000 ] - [ 0.0010574100000000, 0.0002647900000000, 0.0002174300000000 ] - [ -0.0013138300000000, 0.0004183100000000, -0.0002463800000000 ] - [ 0.0507007200000000, -0.0057833700000000, 0.0633594700000000 ] - [ 0.0020211800000000, -0.0010320600000000, 0.0011776100000000 ] - [ -0.0007179900000000, -0.0003378100000000, -0.0003190300000000 ] - [ -0.0006676700000000, 0.0023524500000000, 0.0000819300000000 ] - [ -0.0016872800000000, -0.0000534700000000, 0.0003985600000000 ] - [ -0.0005276100000000, -0.0008525700000000, 0.0015834700000000 ] - [ 0.0013322300000000, -0.0003877300000000, -0.0006619400000000 ] - [ -0.0007007000000000, -0.0007482500000000, 0.0002677400000000 ] - [ -0.0066582800000000, 0.0027363400000000, -0.0057826300000000 ] - [ 0.0013905400000000, 0.0028540900000000, -0.0029560900000000 ] - [ -0.0004533300000000, 0.0003192100000000, 0.0007838200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0136629600000000, 0.0025509100000000, -0.0136645900000000 ] - [ -0.0011855200000000, -0.0001292900000000, -0.0005392400000000 ] - [ -0.0002406000000000, 0.0000218800000000, -0.0001902900000000 ] - [ 0.0015004500000000, 0.0001668400000000, -0.0005437500000000 ] - [ -0.0018782600000000, 0.0001314800000000, -0.0008476300000000 ] - [ 0.0010793700000000, 0.0004572200000000, 0.0005322400000000 ] - [ 0.0006608900000000, -0.0000021600000000, 0.0000230900000000 ] - [ -0.0004089800000000, -0.0000612500000000, -0.0000940200000000 ] - [ -0.0005000800000000, 0.0000307100000000, -0.0020043500000000 ] - [ 0.0000241700000000, 0.0000503500000000, 0.0000552400000000 ] - [ -0.0005042200000000, 0.0000532600000000, 0.0004073400000000 ] - [ 0.0020732400000000, 0.0028125800000000, -0.0111989800000000 ] - [ -0.0002144400000000, -0.0001203600000000, 0.0002292500000000 ] - [ -0.0004099300000000, 0.0005407900000000, -0.0002976300000000 ] - [ 0.0009352800000000, -0.0003476000000000, -0.0000930300000000 ] - [ -0.0011172600000000, -0.0002480400000000, 0.0012574100000000 ] - [ 0.0843744700000000, 0.0206836100000000, 0.0505453800000000 ] - [ -0.0006614600000000, 0.0000039700000000, 0.0004790000000000 ] - [ -0.0001066500000000, 0.0000129900000000, 0.0003354600000000 ] - [ 0.0002900300000000, -0.0002260000000000, -0.0007182200000000 ] - [ -0.0026029500000000, 0.0002111400000000, 0.0003800900000000 ] - [ 0.0011172700000000, 0.0001691500000000, 0.0002196300000000 ] - [ 0.0000574900000000, 0.0001025400000000, -0.0005502400000000 ] - [ -0.0001809100000000, 0.0000033700000000, 0.0003282900000000 ] - [ -0.0039295400000000, -0.0011777900000000, 0.0000256100000000 ] - [ 0.0000041000000000, 0.0000196700000000, -0.0003951900000000 ] - [ 0.0013290400000000, 0.0002463200000000, -0.0002588500000000 ] - [ -0.0002083900000000, 0.0003518100000000, -0.0004401500000000 ] - [ -0.0014136600000000, 0.0002778600000000, -0.0001113200000000 ] - [ -0.0012271600000000, 0.0006728000000000, 0.0005004000000000 ] - [ 0.0006993400000000, -0.0004836500000000, 0.0003256500000000 ] - [ -0.0000689000000000, -0.0003000400000000, -0.0003688200000000 ] - [ 0.0036574200000000, 0.0003320000000000, 0.0027892900000000 ] - [ -0.0004802700000000, -0.0000606000000000, -0.0005965800000000 ] - [ -0.0004079400000000, -0.0004529800000000, -0.0003172100000000 ] - [ 0.0001642100000000, -0.0001811000000000, 0.0021593400000000 ] - [ -0.0007287200000000, -0.0000981100000000, -0.0009705700000000 ] - [ 0.0004351700000000, -0.0000524300000000, 0.0002927300000000 ] - [ 0.0002409500000000, 0.0007120400000000, 0.0005660300000000 ] - [ -0.0007310400000000, 0.0005220500000000, -0.0006007900000000 ] - [ 0.0011022800000000, -0.0000797300000000, 0.0003884800000000 ] - [ -0.0006047200000000, 0.0003461700000000, -0.0004305400000000 ] - [ 0.0001312000000000, 0.0011742500000000, -0.0006737700000000 ] - [ -0.0017349300000000, -0.0003916700000000, 0.0005216700000000 ] - [ -0.0010357300000000, -0.0006560700000000, 0.0007140800000000 ] - [ 0.0045350400000000, 0.0017646200000000, -0.0002605400000000 ] - [ 0.0003681400000000, 0.0001443000000000, -0.0004138200000000 ] - [ -0.0004235800000000, -0.0000164700000000, -0.0000895400000000 ] - [ -0.0003409100000000, 0.0000507100000000, -0.0001276000000000 ] - [ 0.0004104000000000, -0.0003216800000000, 0.0002428800000000 ] - [ 0.0040602400000000, -0.0007294200000000, 0.0010751100000000 ] - [ -0.0005478000000000, 0.0004264700000000, -0.0003114600000000 ] - [ -0.0003231800000000, -0.0002761700000000, 0.0004362200000000 ] - [ 0.0012756900000000, 0.0005960700000000, 0.0001204300000000 ] - [ 0.0000663700000000, 0.0018396700000000, -0.0012895700000000 ] - [ -0.0004256700000000, 0.0000024900000000, -0.0000276300000000 ] - [ -0.0009150700000000, 0.0021231900000000, 0.0009961100000000 ] - [ -0.0004311800000000, -0.0003669400000000, -0.0000177900000000 ] - [ -0.0005345100000000, -0.0002470100000000, -0.0003250100000000 ] - [ 0.0006144200000000, 0.0003902500000000, 0.0003494100000000 ] - [ -0.0004868700000000, -0.0005129500000000, 0.0006262800000000 ] - [ -0.0082081300000000, -0.0024576200000000, 0.0103172600000000 ] - [ 0.0016821600000000, -0.0003707900000000, -0.0000622600000000 ] - [ -0.0011407300000000, -0.0001177300000000, 0.0000051000000000 ] - [ 0.0008260900000000, 0.0007079900000000, -0.0005599500000000 ] - [ -0.0013312600000000, 0.0005222300000000, 0.0008770200000000 ] - [ -0.0014306800000000, 0.0001965200000000, -0.0000938500000000 ] - [ -0.0002214900000000, 0.0001856400000000, -0.0004254900000000 ] - [ 0.0000748800000000, 0.0001237300000000, 0.0002193300000000 ] - [ 0.0004318600000000, -0.0000983300000000, -0.0000919400000000 ] - [ 0.0004824000000000, -0.0022075500000000, -0.0012685400000000 ] - [ -0.0018640300000000, -0.0004064200000000, -0.0006150100000000 ] - [ 0.0002645300000000, 0.0011538900000000, -0.0007171400000000 ] - [ 0.0010125000000000, -0.0001455800000000, 0.0006131000000000 ] - [ -0.0002498500000000, -0.0000403100000000, 0.0007882300000000 ] - [ 0.0000220600000000, 0.0000667300000000, -0.0004786000000000 ] - [ -0.0012739500000000, -0.0004062900000000, -0.0002703500000000 ] - [ 0.0014892100000000, -0.0000766800000000, 0.0012243500000000 ] - [ 0.0023311100000000, -0.0003929100000000, 0.0003900800000000 ] - [ 0.0006913800000000, -0.0019607300000000, -0.0006099200000000 ] - [ 0.0007684600000000, 0.0003602500000000, 0.0009543500000000 ] - [ -0.0011368200000000, 0.0005028200000000, -0.0006040900000000 ] - [ 0.0045432600000000, -0.0048903200000000, -0.0038870400000000 ] - [ 0.0007783800000000, 0.0004901800000000, 0.0001692000000000 ] - [ -0.0005267600000000, -0.0008542100000000, 0.0006403400000000 ] - [ 0.0007916400000000, -0.0000306100000000, 0.0003571500000000 ] - [ 0.0034851500000000, 0.0007546900000000, -0.0016462300000000 ] - [ -0.0014522200000000, -0.0000303800000000, -0.0001140100000000 ] - [ 0.0005306200000000, 0.0001244600000000, 0.0003889900000000 ] - [ -0.0013250300000000, 0.0000541900000000, 0.0011079800000000 ] - [ -0.0303161000000000, -0.0226342800000000, 0.0237431700000000 ] - [ 0.0014688000000000, 0.0006908200000000, -0.0006213600000000 ] - [ -0.0019170900000000, -0.0013996400000000, -0.0004270000000000 ] - [ 0.0025810300000000, -0.0008902900000000, 0.0012372900000000 ] - [ 0.0009131600000000, 0.0000594600000000, 0.0000344200000000 ] - [ -0.0010206800000000, 0.0002907000000000, 0.0001607300000000 ] - [ 0.0013604400000000, 0.0001387000000000, -0.0001351700000000 ] - [ -0.0503337700000000, 0.0065427500000000, -0.0642722100000000 ] - [ -0.0019887300000000, 0.0004770600000000, -0.0007956300000000 ] - [ 0.0006759400000000, -0.0002176600000000, -0.0000548200000000 ] - [ -0.0006332900000000, -0.0012224300000000, -0.0002251400000000 ] - [ 0.0029780800000000, 0.0012067300000000, -0.0002474200000000 ] - [ -0.0007581400000000, -0.0002978500000000, -0.0014328400000000 ] - [ -0.0000325500000000, -0.0007713000000000, 0.0005216400000000 ] - [ 0.0019904100000000, -0.0003956700000000, -0.0001235800000000 ] - [ 0.0053822500000000, -0.0039010800000000, 0.0056526400000000 ] - [ -0.0000914100000000, -0.0017200100000000, 0.0028531300000000 ] - [ -0.0008358400000000, 0.0008312300000000, -0.0006293100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024658400000000, -0.0035857500000000, -0.0010782900000000 ] - [ 0.0000757200000000, 0.0000145000000000, -0.0002025900000000 ] - [ 0.0003539500000000, 0.0001880300000000, -0.0005858500000000 ] - [ 0.0004489000000000, -0.0001136400000000, -0.0006222400000000 ] - [ 0.0000841700000000, 0.0000752200000000, -0.0002100600000000 ] - [ -0.0013558800000000, 0.0014555300000000, 0.0005711600000000 ] - [ 0.0002932600000000, 0.0003656900000000, -0.0003702300000000 ] - [ 0.0002588200000000, -0.0002258700000000, -0.0006007300000000 ] - [ -0.0004758300000000, -0.0002848400000000, -0.0008263600000000 ] - [ 0.0004649200000000, 0.0000536600000000, -0.0002229800000000 ] - [ -0.0001364800000000, 0.0003140700000000, 0.0000646400000000 ] - [ -0.0000182700000000, -0.0013037800000000, -0.0044505500000000 ] - [ 0.0005388400000000, -0.0000035500000000, -0.0003107400000000 ] - [ -0.0005333300000000, 0.0002869000000000, -0.0004800100000000 ] - [ 0.0000820400000000, 0.0023761200000000, -0.0004513700000000 ] - [ -0.0001736600000000, -0.0003881900000000, -0.0000274800000000 ] - [ -0.0205683500000000, -0.1136163100000000, 0.1076233300000000 ] - [ -0.0001596900000000, 0.0005479700000000, 0.0008366800000000 ] - [ 0.0001750800000000, 0.0000717400000000, 0.0000298700000000 ] - [ 0.0000603000000000, -0.0003007700000000, -0.0014289200000000 ] - [ -0.0003754300000000, -0.0006350400000000, 0.0009410400000000 ] - [ 0.0003294500000000, 0.0075847800000000, 0.0041427300000000 ] - [ -0.0000613400000000, 0.0003478500000000, -0.0012958400000000 ] - [ 0.0001623700000000, -0.0000825100000000, -0.0000221900000000 ] - [ -0.0013903500000000, -0.0007136200000000, 0.0005521400000000 ] - [ 0.0009221500000000, -0.0001622800000000, -0.0004966400000000 ] - [ 0.0003274600000000, 0.0000332000000000, -0.0010316300000000 ] - [ -0.0002443800000000, 0.0004915500000000, -0.0008502600000000 ] - [ 0.0015549000000000, 0.0000108000000000, -0.0005207000000000 ] - [ -0.0009918900000000, 0.0006636800000000, 0.0005982300000000 ] - [ 0.0000657400000000, -0.0000937700000000, 0.0003379600000000 ] - [ -0.0007052200000000, -0.0005126900000000, -0.0005187200000000 ] - [ 0.0004230000000000, -0.0029851500000000, 0.0037509800000000 ] - [ 0.0001743000000000, 0.0006485400000000, 0.0002613800000000 ] - [ -0.0001173800000000, -0.0003503300000000, -0.0003680100000000 ] - [ 0.0003899500000000, -0.0007932000000000, -0.0008572800000000 ] - [ -0.0000563800000000, -0.0005970000000000, 0.0002171200000000 ] - [ 0.0005747200000000, 0.0023328400000000, -0.0005674000000000 ] - [ 0.0002488000000000, 0.0005539700000000, -0.0000833700000000 ] - [ -0.0001639800000000, 0.0003639900000000, -0.0004222800000000 ] - [ 0.0013504400000000, -0.0001384100000000, -0.0002007400000000 ] - [ -0.0017119700000000, 0.0001806800000000, -0.0009443400000000 ] - [ 0.0004720300000000, -0.0000041700000000, -0.0000611900000000 ] - [ -0.0005978100000000, 0.0002076600000000, 0.0002481600000000 ] - [ 0.0008609800000000, 0.0000131400000000, -0.0001729200000000 ] - [ 0.0021963300000000, 0.0280280300000000, -0.0111272500000000 ] - [ 0.0001097400000000, -0.0000962600000000, -0.0005605100000000 ] - [ -0.0001831200000000, 0.0000487500000000, -0.0002355000000000 ] - [ 0.0000032400000000, -0.0000187700000000, -0.0002337700000000 ] - [ 0.0002803600000000, 0.0002541900000000, -0.0003947700000000 ] - [ -0.0029788800000000, 0.0148141400000000, -0.0130758000000000 ] - [ -0.0002881500000000, 0.0001462700000000, 0.0000446800000000 ] - [ -0.0000074000000000, -0.0000299800000000, -0.0002741600000000 ] - [ -0.0005364400000000, 0.0010131500000000, -0.0030041600000000 ] - [ -0.0012545700000000, -0.0000839200000000, -0.0006097000000000 ] - [ 0.0002757200000000, 0.0000644300000000, -0.0002503400000000 ] - [ -0.0011406300000000, -0.0002935800000000, 0.0010026800000000 ] - [ 0.0001744700000000, -0.0000360500000000, -0.0000325800000000 ] - [ -0.0005300600000000, -0.0001636400000000, -0.0000453700000000 ] - [ 0.0003204100000000, 0.0004025500000000, -0.0003410700000000 ] - [ 0.0006167800000000, -0.0000325900000000, 0.0003520800000000 ] - [ 0.0066261400000000, -0.0037476700000000, -0.0048469700000000 ] - [ 0.0008124900000000, -0.0002351100000000, -0.0004940600000000 ] - [ -0.0007599500000000, 0.0001135800000000, 0.0002148700000000 ] - [ 0.0012387400000000, 0.0023402500000000, -0.0008565700000000 ] - [ 0.0004801300000000, 0.0000407200000000, 0.0004053800000000 ] - [ -0.0008988600000000, -0.0000550000000000, 0.0001558900000000 ] - [ -0.0005511600000000, -0.0000432300000000, -0.0001188500000000 ] - [ -0.0001186500000000, -0.0000083000000000, 0.0002705900000000 ] - [ 0.0000760100000000, 0.0000600900000000, 0.0001901900000000 ] - [ 0.0014209400000000, -0.0010835000000000, -0.0016352000000000 ] - [ 0.0011473500000000, 0.0021582400000000, -0.0000006100000000 ] - [ -0.0010767800000000, -0.0002130700000000, -0.0015888600000000 ] - [ 0.0003029400000000, 0.0000449800000000, 0.0003400100000000 ] - [ -0.0002466300000000, -0.0000669200000000, 0.0010422900000000 ] - [ 0.0002860500000000, 0.0001071000000000, -0.0001817100000000 ] - [ -0.0008393900000000, -0.0007985900000000, 0.0017635100000000 ] - [ 0.0015468200000000, 0.0003123100000000, -0.0002156900000000 ] - [ -0.0000704600000000, 0.0000007200000000, 0.0002683700000000 ] - [ -0.0001459500000000, -0.0018238800000000, -0.0000456500000000 ] - [ 0.0010001600000000, -0.0000789800000000, -0.0002573900000000 ] - [ -0.0009276400000000, -0.0002453600000000, -0.0000884400000000 ] - [ -0.0014137300000000, 0.0053467900000000, 0.0003680200000000 ] - [ -0.0002373500000000, 0.0000067800000000, 0.0002290200000000 ] - [ 0.0006714500000000, -0.0005818100000000, 0.0011260500000000 ] - [ -0.0001071500000000, -0.0000666900000000, 0.0008581000000000 ] - [ -0.0003315500000000, 0.0012316400000000, -0.0000369600000000 ] - [ -0.0026035000000000, -0.0116750500000000, 0.0016170200000000 ] - [ -0.0001498000000000, -0.0000379000000000, 0.0007789200000000 ] - [ 0.0000991600000000, 0.0007414600000000, 0.0012717000000000 ] - [ 0.0208125500000000, 0.0663655700000000, -0.0597852700000000 ] - [ -0.0001823800000000, -0.0009938500000000, 0.0000757900000000 ] - [ 0.0023834500000000, -0.0121272300000000, -0.0041154400000000 ] - [ 0.0001624800000000, 0.0000402500000000, -0.0005125500000000 ] - [ -0.0000907000000000, 0.0002877600000000, 0.0003326600000000 ] - [ -0.0006767500000000, -0.0001799600000000, 0.0013059200000000 ] - [ -0.0000145400000000, -0.0003039600000000, -0.0005555200000000 ] - [ -0.0057187600000000, 0.0226806500000000, -0.0179628700000000 ] - [ -0.0007901700000000, -0.0004435100000000, 0.0017473300000000 ] - [ -0.0001522200000000, -0.0002720000000000, 0.0002780500000000 ] - [ 0.0009260600000000, 0.0000574600000000, 0.0005320700000000 ] - [ -0.0000943800000000, 0.0002913600000000, 0.0002506300000000 ] - [ -0.0010374400000000, 0.0001351000000000, 0.0005654000000000 ] - [ 0.0016624100000000, -0.0021845000000000, 0.0015745900000000 ] - [ 0.0002219700000000, -0.0007731000000000, 0.0000990900000000 ] - [ 0.0013948500000000, -0.0010041200000000, 0.0008997000000000 ] - [ 0.0018780900000000, 0.0001354800000000, 0.0031944400000000 ] - [ -0.0013609300000000, 0.0002370400000000, 0.0004350000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0028353400000000, 0.0033408200000000, 0.0018848100000000 ] - [ -0.0003326400000000, -0.0002262900000000, -0.0005268200000000 ] - [ -0.0000938900000000, 0.0000206000000000, -0.0001376600000000 ] - [ -0.0007195900000000, 0.0003275900000000, 0.0013606900000000 ] - [ -0.0003500000000000, 0.0001354400000000, -0.0005183500000000 ] - [ 0.0016028500000000, -0.0012485500000000, 0.0001445600000000 ] - [ -0.0005636200000000, -0.0005775700000000, 0.0011091600000000 ] - [ -0.0000008800000000, 0.0000144500000000, -0.0001248100000000 ] - [ -0.0002781200000000, 0.0003061500000000, 0.0009793700000000 ] - [ 0.0002894400000000, -0.0000311000000000, 0.0000911700000000 ] - [ -0.0006194800000000, -0.0003387700000000, -0.0002052300000000 ] - [ 0.0008074500000000, 0.0013256000000000, 0.0046583100000000 ] - [ 0.0002140700000000, -0.0000208800000000, 0.0001803500000000 ] - [ -0.0002223500000000, -0.0003137000000000, 0.0006184700000000 ] - [ 0.0006777300000000, -0.0023692700000000, 0.0006127700000000 ] - [ -0.0005852400000000, 0.0004120200000000, -0.0001069900000000 ] - [ 0.0212238100000000, 0.1154533000000000, -0.1124096700000000 ] - [ -0.0001111100000000, -0.0004921700000000, -0.0000236100000000 ] - [ 0.0000966600000000, -0.0001302300000000, 0.0007986100000000 ] - [ -0.0003330400000000, 0.0002460000000000, 0.0006166300000000 ] - [ 0.0001047600000000, 0.0005844900000000, -0.0001268400000000 ] - [ -0.0000594500000000, -0.0076669400000000, -0.0050037000000000 ] - [ -0.0002128600000000, -0.0002907200000000, 0.0004814700000000 ] - [ 0.0001086000000000, 0.0001395200000000, 0.0008458100000000 ] - [ 0.0002873300000000, -0.0000756800000000, 0.0005243500000000 ] - [ 0.0001931400000000, -0.0006334600000000, -0.0005773800000000 ] - [ 0.0008907800000000, -0.0002516500000000, 0.0004819500000000 ] - [ -0.0008815600000000, 0.0003039300000000, -0.0002235300000000 ] - [ -0.0004334700000000, 0.0007834100000000, -0.0005539500000000 ] - [ -0.0001336100000000, 0.0001297000000000, 0.0004738000000000 ] - [ 0.0010661300000000, -0.0007047700000000, 0.0007417000000000 ] - [ -0.0004336400000000, -0.0002875600000000, -0.0005449600000000 ] - [ -0.0005169800000000, 0.0036532500000000, -0.0033133100000000 ] - [ -0.0000966500000000, -0.0000255800000000, -0.0005827600000000 ] - [ 0.0000408900000000, -0.0002770900000000, 0.0000488200000000 ] - [ -0.0003140800000000, 0.0001625800000000, 0.0011801000000000 ] - [ 0.0001380100000000, -0.0000345100000000, -0.0005407700000000 ] - [ -0.0006474000000000, -0.0029496800000000, 0.0008735900000000 ] - [ -0.0001751200000000, 0.0000724500000000, 0.0004133000000000 ] - [ 0.0000913100000000, 0.0002611900000000, 0.0001065200000000 ] - [ 0.0005092800000000, 0.0001342400000000, 0.0006705800000000 ] - [ -0.0001421700000000, -0.0001773100000000, 0.0004838200000000 ] - [ 0.0013934700000000, -0.0000050200000000, -0.0004047700000000 ] - [ -0.0012641500000000, -0.0002053500000000, 0.0002188400000000 ] - [ -0.0005621300000000, -0.0000238100000000, 0.0000864500000000 ] - [ -0.0025089800000000, -0.0286080400000000, 0.0113676200000000 ] - [ 0.0001879800000000, 0.0000963100000000, 0.0006453100000000 ] - [ -0.0001133300000000, -0.0000427500000000, 0.0001545600000000 ] - [ -0.0000031300000000, 0.0000175600000000, 0.0000975200000000 ] - [ -0.0002818900000000, -0.0002529500000000, 0.0005364300000000 ] - [ 0.0029879700000000, -0.0147223200000000, 0.0130087200000000 ] - [ 0.0002918800000000, -0.0001360800000000, -0.0001838200000000 ] - [ -0.0003278100000000, 0.0000279300000000, 0.0000011600000000 ] - [ 0.0008735800000000, -0.0010023800000000, 0.0033062200000000 ] - [ 0.0009212000000000, 0.0000657700000000, 0.0008912700000000 ] - [ 0.0000584000000000, -0.0000622000000000, -0.0000233900000000 ] - [ 0.0004801200000000, 0.0002826000000000, -0.0008535700000000 ] - [ 0.0004836400000000, 0.0000428500000000, -0.0001158900000000 ] - [ -0.0001234700000000, 0.0001575400000000, -0.0001012200000000 ] - [ 0.0003330400000000, -0.0003807100000000, 0.0004994700000000 ] - [ 0.0006046200000000, -0.0001861600000000, 0.0001958100000000 ] - [ -0.0079056200000000, 0.0035587000000000, 0.0043103600000000 ] - [ 0.0004165900000000, 0.0004462800000000, -0.0000401300000000 ] - [ -0.0004545900000000, 0.0001091800000000, 0.0003401800000000 ] - [ -0.0024882900000000, -0.0021437000000000, 0.0003214500000000 ] - [ 0.0007361800000000, 0.0001765600000000, 0.0001441900000000 ] - [ -0.0003103400000000, -0.0001623300000000, 0.0003956100000000 ] - [ 0.0016869000000000, 0.0008436400000000, 0.0011994300000000 ] - [ -0.0001865700000000, 0.0000066700000000, -0.0002201900000000 ] - [ 0.0002283500000000, -0.0000592500000000, -0.0002456400000000 ] - [ -0.0017328500000000, 0.0010737900000000, 0.0015972600000000 ] - [ -0.0007414600000000, -0.0020764700000000, 0.0001298000000000 ] - [ 0.0004714300000000, 0.0002062800000000, 0.0002006800000000 ] - [ 0.0003079600000000, -0.0000433300000000, 0.0010600600000000 ] - [ -0.0003650000000000, 0.0000654400000000, 0.0003486900000000 ] - [ 0.0003267100000000, -0.0001052100000000, -0.0012194400000000 ] - [ -0.0001552400000000, 0.0009074100000000, -0.0020674900000000 ] - [ -0.0005536900000000, -0.0001845400000000, 0.0005138700000000 ] - [ -0.0009407600000000, -0.0001261500000000, 0.0000428200000000 ] - [ 0.0011647400000000, 0.0017151000000000, -0.0002619300000000 ] - [ -0.0000103600000000, -0.0000469000000000, 0.0005663700000000 ] - [ -0.0000640200000000, 0.0001249800000000, -0.0002769300000000 ] - [ 0.0024112000000000, -0.0052057500000000, -0.0006718500000000 ] - [ -0.0007636400000000, 0.0001157700000000, 0.0000709700000000 ] - [ -0.0002662200000000, 0.0003449500000000, -0.0018284700000000 ] - [ -0.0003021400000000, -0.0001835200000000, -0.0001603600000000 ] - [ 0.0007393000000000, -0.0009832900000000, 0.0007321700000000 ] - [ 0.0022300200000000, 0.0119637300000000, -0.0023526100000000 ] - [ -0.0002591600000000, 0.0002849300000000, -0.0000960300000000 ] - [ 0.0003036400000000, -0.0004869500000000, -0.0019945000000000 ] - [ -0.0220867500000000, -0.0678724200000000, 0.0621148100000000 ] - [ 0.0005842200000000, 0.0007502800000000, 0.0006371200000000 ] - [ -0.0024192400000000, 0.0115826100000000, 0.0045464500000000 ] - [ -0.0001220800000000, -0.0005988900000000, 0.0001454600000000 ] - [ 0.0000481200000000, 0.0002719300000000, -0.0007156500000000 ] - [ 0.0007278100000000, 0.0007321700000000, -0.0009455700000000 ] - [ 0.0000547600000000, 0.0008599100000000, 0.0001843400000000 ] - [ 0.0060280300000000, -0.0223563500000000, 0.0189755600000000 ] - [ 0.0008372100000000, -0.0001159400000000, -0.0013834400000000 ] - [ 0.0001120600000000, -0.0002822200000000, -0.0006577800000000 ] - [ -0.0022107300000000, 0.0011051900000000, -0.0006653700000000 ] - [ 0.0013878600000000, 0.0008610300000000, -0.0000972400000000 ] - [ -0.0002460400000000, -0.0012720300000000, -0.0004212400000000 ] - [ -0.0003812400000000, 0.0010300500000000, -0.0017601300000000 ] - [ 0.0010725700000000, -0.0003782400000000, 0.0000422100000000 ] - [ -0.0027345600000000, -0.0001163000000000, -0.0010982600000000 ] - [ -0.0005963700000000, 0.0009993000000000, -0.0033477800000000 ] - [ 0.0000696400000000, 0.0009179400000000, -0.0002789400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0161303200000000, -0.0016360300000000, 0.0077383400000000 ] - [ -0.0004183500000000, -0.0002762700000000, -0.0009434000000000 ] - [ -0.0007138000000000, -0.0000900200000000, 0.0003841200000000 ] - [ -0.0027412900000000, -0.0001117100000000, 0.0041909400000000 ] - [ -0.0005021500000000, 0.0000359200000000, -0.0010680400000000 ] - [ 0.0017065000000000, -0.0016435600000000, -0.0010664700000000 ] - [ -0.0013010400000000, -0.0010604100000000, 0.0023808700000000 ] - [ -0.0011058200000000, -0.0001183500000000, 0.0005819800000000 ] - [ 0.0004441300000000, 0.0003113800000000, 0.0025457300000000 ] - [ 0.0002010200000000, -0.0000941400000000, 0.0005565600000000 ] - [ -0.0011043800000000, -0.0001076100000000, -0.0008013300000000 ] - [ 0.0069370800000000, -0.0114259600000000, 0.0337362600000000 ] - [ 0.0000442100000000, -0.0000314200000000, 0.0007946100000000 ] - [ 0.0000941200000000, -0.0008778600000000, 0.0012076400000000 ] - [ 0.0005592400000000, -0.0012376400000000, -0.0006272300000000 ] - [ -0.0021087200000000, -0.0001233600000000, -0.0008001000000000 ] - [ -0.0470239900000000, 0.1113749600000000, -0.3239226800000000 ] - [ -0.0002141100000000, -0.0004001400000000, -0.0014878200000000 ] - [ 0.0000711700000000, -0.0004193000000000, 0.0018093100000000 ] - [ -0.0004489100000000, 0.0009910700000000, 0.0034111500000000 ] - [ -0.0001181600000000, 0.0005011700000000, -0.0022680300000000 ] - [ -0.0004756600000000, -0.0046003900000000, -0.0076489900000000 ] - [ -0.0002850200000000, -0.0008531000000000, 0.0023400700000000 ] - [ 0.0000602800000000, 0.0004637100000000, 0.0021061300000000 ] - [ 0.0027353100000000, 0.0006761600000000, 0.0005970100000000 ] - [ -0.0006089600000000, 0.0000020000000000, -0.0006893900000000 ] - [ 0.0014359300000000, 0.0002484100000000, 0.0013466500000000 ] - [ -0.0018942000000000, 0.0008678600000000, 0.0000463800000000 ] - [ -0.0023332400000000, 0.0005425200000000, -0.0006006600000000 ] - [ 0.0003133900000000, -0.0002174500000000, 0.0002241300000000 ] - [ 0.0012463300000000, -0.0008741900000000, 0.0011683000000000 ] - [ -0.0037977000000000, -0.0011729500000000, 0.0019328500000000 ] - [ -0.0023328400000000, 0.0075846400000000, 0.0270943100000000 ] - [ 0.0007060700000000, 0.0007775900000000, -0.0005668900000000 ] - [ 0.0001834700000000, -0.0001679000000000, 0.0003595000000000 ] - [ -0.0008186400000000, -0.0000946200000000, 0.0030922200000000 ] - [ 0.0016864800000000, -0.0007018100000000, -0.0009505400000000 ] - [ -0.0005924500000000, -0.0023496300000000, 0.0001682700000000 ] - [ -0.0002306800000000, 0.0006804500000000, 0.0014051800000000 ] - [ 0.0003822900000000, 0.0001376800000000, 0.0006459500000000 ] - [ -0.0001160100000000, -0.0005382300000000, 0.0009668200000000 ] - [ -0.0000089400000000, -0.0013406200000000, 0.0017534900000000 ] - [ 0.0024518100000000, -0.0011252700000000, -0.0005124900000000 ] - [ -0.0016076400000000, -0.0005521300000000, 0.0000400200000000 ] - [ 0.0000606100000000, -0.0002075400000000, -0.0012890700000000 ] - [ -0.0015694200000000, -0.0141174000000000, -0.0007902100000000 ] - [ 0.0006957400000000, -0.0002999200000000, 0.0018032400000000 ] - [ 0.0001053100000000, -0.0001302600000000, 0.0007144400000000 ] - [ -0.0000593700000000, -0.0001177800000000, 0.0004535400000000 ] - [ -0.0006786800000000, -0.0006652400000000, 0.0014113400000000 ] - [ 0.0031588000000000, -0.0226480100000000, 0.0098483900000000 ] - [ 0.0004724800000000, -0.0003730600000000, -0.0007673900000000 ] - [ -0.0007538300000000, -0.0003696600000000, -0.0003083300000000 ] - [ -0.0001585400000000, -0.0058871400000000, 0.0032187600000000 ] - [ 0.0014993700000000, -0.0016215700000000, 0.0019002700000000 ] - [ 0.0000139800000000, -0.0001685500000000, 0.0001661200000000 ] - [ -0.0018892000000000, 0.0027039800000000, 0.0001770400000000 ] - [ 0.0008356500000000, 0.0004515200000000, -0.0002538900000000 ] - [ 0.0004380200000000, 0.0008027500000000, 0.0002009000000000 ] - [ 0.0002268100000000, 0.0031525100000000, 0.0030873900000000 ] - [ 0.0009286200000000, 0.0000060800000000, -0.0002810600000000 ] - [ -0.0168076700000000, -0.0018891200000000, 0.0067526500000000 ] - [ 0.0029678400000000, -0.0012818700000000, 0.0037423000000000 ] - [ 0.0001026700000000, 0.0004114900000000, 0.0009395200000000 ] - [ -0.0016746100000000, -0.0010079400000000, -0.0007597600000000 ] - [ 0.0011731200000000, -0.0001314400000000, -0.0004730000000000 ] - [ 0.0009015700000000, -0.0006577900000000, 0.0011826100000000 ] - [ 0.0050863800000000, 0.0021328800000000, 0.0044648000000000 ] - [ -0.0004464800000000, -0.0001027200000000, -0.0007805200000000 ] - [ 0.0002822400000000, -0.0001325500000000, -0.0008736500000000 ] - [ 0.0010386800000000, -0.0013614900000000, 0.0021122800000000 ] - [ 0.0002490100000000, -0.0002238200000000, 0.0036512800000000 ] - [ 0.0000018200000000, -0.0000648700000000, 0.0018901000000000 ] - [ 0.0003046400000000, -0.0000447300000000, 0.0019492400000000 ] - [ -0.0001555100000000, -0.0000313600000000, -0.0008484900000000 ] - [ 0.0006046200000000, -0.0001828500000000, -0.0027899800000000 ] - [ 0.0010094100000000, -0.0021384000000000, -0.0027401400000000 ] - [ -0.0040037700000000, -0.0002900500000000, -0.0002407400000000 ] - [ -0.0024498900000000, -0.0002008500000000, -0.0000576300000000 ] - [ 0.0023019500000000, -0.0013570800000000, -0.0006793700000000 ] - [ -0.0007130100000000, -0.0008105700000000, -0.0003064200000000 ] - [ 0.0015099900000000, 0.0002108100000000, -0.0144263200000000 ] - [ 0.0081673300000000, -0.0074866500000000, -0.0038099500000000 ] - [ -0.0013503200000000, -0.0001901800000000, 0.0001437500000000 ] - [ -0.0011793200000000, 0.0015165000000000, -0.0041936200000000 ] - [ -0.0010700000000000, -0.0003694300000000, -0.0016387200000000 ] - [ 0.0012327300000000, -0.0001178400000000, 0.0034934600000000 ] - [ 0.0007048500000000, 0.0076933600000000, 0.0015713000000000 ] - [ -0.0007437000000000, 0.0005660000000000, -0.0012989600000000 ] - [ -0.0023538000000000, -0.0007528500000000, -0.0054631300000000 ] - [ -0.0234523500000000, -0.0603057500000000, 0.0956943700000000 ] - [ 0.0004606700000000, 0.0004823700000000, 0.0026461500000000 ] - [ -0.0026572300000000, 0.0127037300000000, 0.0112012200000000 ] - [ -0.0009800200000000, 0.0003743300000000, 0.0025153900000000 ] - [ 0.0006118800000000, 0.0004607600000000, -0.0020093800000000 ] - [ 0.0015386000000000, 0.0010131100000000, -0.0033817300000000 ] - [ -0.0002792500000000, 0.0004655100000000, 0.0018826800000000 ] - [ 0.0623298300000000, -0.0174677000000000, 0.1515494800000000 ] - [ 0.0028078500000000, 0.0006626800000000, -0.0049636300000000 ] - [ 0.0004507200000000, -0.0001747300000000, -0.0017676000000000 ] - [ -0.0028420600000000, 0.0029123000000000, -0.0000213400000000 ] - [ 0.0024473100000000, 0.0015325600000000, -0.0005052900000000 ] - [ 0.0028253400000000, 0.0008509600000000, -0.0004826500000000 ] - [ -0.0005944800000000, 0.0031590700000000, -0.0029099900000000 ] - [ 0.0015873500000000, -0.0002859500000000, -0.0002071300000000 ] - [ -0.0083851900000000, 0.0017854500000000, -0.0055655200000000 ] - [ 0.0002380000000000, 0.0075922900000000, -0.0139349700000000 ] - [ 0.0013894300000000, 0.0010702400000000, -0.0002151800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0160154800000000, 0.0014007200000000, -0.0070097700000000 ] - [ 0.0001572400000000, 0.0000606400000000, 0.0002252500000000 ] - [ 0.0009794100000000, 0.0003043400000000, -0.0011042500000000 ] - [ 0.0024632600000000, 0.0003201900000000, -0.0034662400000000 ] - [ 0.0002357600000000, 0.0001788100000000, 0.0003481300000000 ] - [ -0.0014530600000000, 0.0018656900000000, 0.0017957400000000 ] - [ 0.0010417000000000, 0.0008457300000000, -0.0016681000000000 ] - [ 0.0013815700000000, -0.0000950100000000, -0.0013028600000000 ] - [ -0.0012018700000000, -0.0002928200000000, -0.0024080600000000 ] - [ 0.0005530900000000, 0.0001129400000000, -0.0006976600000000 ] - [ 0.0003542200000000, 0.0000889100000000, 0.0006724500000000 ] - [ -0.0059814700000000, 0.0113436300000000, -0.0330037900000000 ] - [ 0.0007078700000000, 0.0000091600000000, -0.0009328800000000 ] - [ -0.0008489200000000, 0.0008560100000000, -0.0010676000000000 ] - [ 0.0001918200000000, 0.0012637800000000, 0.0007456500000000 ] - [ 0.0013665600000000, 0.0001447800000000, 0.0006764000000000 ] - [ 0.0535883500000000, -0.1087314300000000, 0.3280312000000000 ] - [ -0.0000642800000000, 0.0004585300000000, 0.0023088900000000 ] - [ 0.0002072300000000, 0.0003618000000000, -0.0009958800000000 ] - [ 0.0001691300000000, -0.0010505200000000, -0.0042397400000000 ] - [ -0.0001694000000000, -0.0005588100000000, 0.0030914600000000 ] - [ 0.0007584900000000, 0.0045509200000000, 0.0068656700000000 ] - [ 0.0000071300000000, 0.0009126800000000, -0.0031637600000000 ] - [ 0.0002151500000000, -0.0004085100000000, -0.0012916300000000 ] - [ -0.0038712200000000, -0.0014783100000000, 0.0004711900000000 ] - [ 0.0017382000000000, -0.0007983400000000, -0.0003763800000000 ] - [ -0.0002326200000000, -0.0004641900000000, -0.0018951700000000 ] - [ 0.0007787100000000, -0.0000774000000000, -0.0011095700000000 ] - [ 0.0034654000000000, 0.0002552200000000, -0.0004647300000000 ] - [ -0.0014345800000000, 0.0010107100000000, 0.0008425300000000 ] - [ -0.0001256500000000, 0.0000821300000000, -0.0001133700000000 ] - [ 0.0027020300000000, 0.0003854500000000, -0.0030145400000000 ] - [ 0.0022949600000000, -0.0071700600000000, -0.0272402900000000 ] - [ -0.0006306600000000, -0.0001569900000000, 0.0002459000000000 ] - [ -0.0002610300000000, -0.0004528500000000, -0.0006754200000000 ] - [ 0.0008962200000000, -0.0005271600000000, -0.0027941700000000 ] - [ -0.0016060100000000, 0.0000818000000000, 0.0006238900000000 ] - [ 0.0005187800000000, 0.0017443600000000, 0.0001593300000000 ] - [ 0.0003066700000000, -0.0000638500000000, -0.0011000900000000 ] - [ -0.0004611100000000, 0.0004853100000000, -0.0009605000000000 ] - [ 0.0019841700000000, 0.0005450600000000, -0.0004952900000000 ] - [ -0.0018588800000000, 0.0013300100000000, -0.0022242900000000 ] - [ -0.0005953200000000, 0.0011330600000000, 0.0000468200000000 ] - [ -0.0002519500000000, 0.0005501500000000, 0.0004288200000000 ] - [ 0.0002300600000000, 0.0002038500000000, 0.0012130500000000 ] - [ 0.0012819800000000, 0.0142044500000000, 0.0007433800000000 ] - [ -0.0004061400000000, 0.0003044800000000, -0.0017215900000000 ] - [ -0.0004001300000000, 0.0001320600000000, -0.0008008900000000 ] - [ 0.0000582200000000, 0.0001139800000000, -0.0005944600000000 ] - [ 0.0006796000000000, 0.0006646100000000, -0.0012763000000000 ] - [ -0.0031747300000000, 0.0230380100000000, -0.0099283200000000 ] - [ -0.0004723600000000, 0.0003744500000000, 0.0006276100000000 ] - [ 0.0004222900000000, 0.0003702800000000, 0.0000429100000000 ] - [ 0.0004794600000000, 0.0058595300000000, -0.0029713900000000 ] - [ -0.0018450200000000, 0.0016266800000000, -0.0016268200000000 ] - [ 0.0003227200000000, 0.0001687200000000, -0.0004395700000000 ] - [ 0.0012436000000000, -0.0027088600000000, -0.0000289300000000 ] - [ -0.0001849400000000, -0.0004482500000000, 0.0000985000000000 ] - [ -0.0010874300000000, -0.0007995200000000, -0.0003594100000000 ] - [ 0.0004184900000000, -0.0031856500000000, -0.0029585200000000 ] - [ 0.0002810800000000, -0.0002195700000000, 0.0008297200000000 ] - [ 0.0155067900000000, 0.0016205900000000, -0.0073301800000000 ] - [ -0.0017748100000000, 0.0015066100000000, -0.0043084500000000 ] - [ -0.0013167100000000, -0.0002013300000000, -0.0003981800000000 ] - [ 0.0004785600000000, 0.0012299800000000, 0.0002070300000000 ] - [ 0.0000373900000000, 0.0003409800000000, 0.0010212700000000 ] - [ -0.0021074400000000, 0.0004465500000000, -0.0006409300000000 ] - [ -0.0039403200000000, -0.0013206600000000, -0.0033824800000000 ] - [ 0.0001453600000000, 0.0001031100000000, 0.0008343700000000 ] - [ 0.0000208500000000, 0.0001317400000000, 0.0008244100000000 ] - [ -0.0013360200000000, 0.0013534100000000, -0.0021889600000000 ] - [ 0.0001005800000000, 0.0002604800000000, -0.0035794800000000 ] - [ -0.0006198900000000, 0.0000628000000000, -0.0032937700000000 ] - [ 0.0003067900000000, 0.0000449400000000, -0.0005563400000000 ] - [ -0.0004595200000000, 0.0000330200000000, 0.0022486100000000 ] - [ 0.0000063600000000, 0.0001806800000000, 0.0013987000000000 ] - [ -0.0020219900000000, 0.0022862000000000, 0.0024332300000000 ] - [ 0.0049968500000000, 0.0004124500000000, 0.0005479300000000 ] - [ 0.0014538000000000, 0.0000732100000000, 0.0003673400000000 ] - [ -0.0013135100000000, 0.0012336000000000, 0.0003966800000000 ] - [ 0.0017134100000000, 0.0006842200000000, 0.0006260600000000 ] - [ -0.0025151900000000, -0.0003525400000000, 0.0142045600000000 ] - [ -0.0071920700000000, 0.0076334900000000, 0.0035215000000000 ] - [ 0.0003533400000000, 0.0003139200000000, 0.0001522800000000 ] - [ 0.0015953000000000, -0.0017679100000000, 0.0035102800000000 ] - [ 0.0006622100000000, 0.0001227900000000, 0.0023494400000000 ] - [ -0.0008232900000000, 0.0003664200000000, -0.0028299700000000 ] - [ -0.0011304600000000, -0.0074900400000000, -0.0022357800000000 ] - [ 0.0003355900000000, -0.0003213100000000, 0.0019961700000000 ] - [ 0.0027860600000000, 0.0010019000000000, 0.0047658200000000 ] - [ 0.0215062800000000, 0.0558638100000000, -0.0923071800000000 ] - [ -0.0000519100000000, -0.0007307800000000, -0.0019558200000000 ] - [ 0.0026176300000000, -0.0132916600000000, -0.0109151100000000 ] - [ 0.0010247400000000, -0.0009308900000000, -0.0028794300000000 ] - [ -0.0006588800000000, 0.0000939800000000, 0.0016346900000000 ] - [ -0.0014941500000000, -0.0004523200000000, 0.0037714200000000 ] - [ 0.0003244900000000, 0.0000893100000000, -0.0022619400000000 ] - [ -0.0671172500000000, 0.0195140900000000, -0.1599420500000000 ] - [ -0.0027576900000000, -0.0012215500000000, 0.0053600200000000 ] - [ -0.0004960200000000, -0.0003825300000000, 0.0013965900000000 ] - [ 0.0015550600000000, -0.0017748500000000, -0.0001260700000000 ] - [ -0.0011576200000000, -0.0003881300000000, 0.0006640400000000 ] - [ -0.0041466300000000, -0.0020105100000000, 0.0006123700000000 ] - [ 0.0018932600000000, -0.0042945300000000, 0.0027792400000000 ] - [ -0.0002981900000000, -0.0008532800000000, 0.0003540700000000 ] - [ 0.0070893700000000, -0.0029236700000000, 0.0054022100000000 ] - [ 0.0010701700000000, -0.0064315200000000, 0.0137868000000000 ] - [ -0.0026970100000000, 0.0000802500000000, 0.0003527100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0301601000000000, 0.0085425800000000, 0.0049146000000000 ] - [ -0.0009782600000000, 0.0000017400000000, -0.0012141700000000 ] - [ 0.0009634800000000, -0.0001812100000000, 0.0002016100000000 ] - [ 0.0009709000000000, 0.0000241200000000, -0.0001937000000000 ] - [ -0.0010814900000000, 0.0002304300000000, -0.0020826100000000 ] - [ 0.0002130400000000, 0.0009994300000000, 0.0007435200000000 ] - [ 0.0005146000000000, -0.0001727700000000, 0.0001599600000000 ] - [ 0.0032173200000000, -0.0009552400000000, 0.0004118800000000 ] - [ 0.0087404300000000, 0.0055630400000000, -0.0207683400000000 ] - [ -0.0002131400000000, 0.0001812900000000, 0.0003179300000000 ] - [ 0.0010139000000000, -0.0003578200000000, 0.0004697900000000 ] - [ 0.0012365100000000, -0.0001173700000000, 0.0011756200000000 ] - [ -0.0004200900000000, 0.0000176600000000, 0.0006157300000000 ] - [ -0.0012765200000000, 0.0013588300000000, -0.0004545600000000 ] - [ 0.0010230000000000, -0.0001543400000000, 0.0005829100000000 ] - [ 0.0032004500000000, -0.0000122900000000, 0.0014557700000000 ] - [ 0.0035056300000000, -0.0008126800000000, 0.0029026700000000 ] - [ 0.0004205300000000, -0.0003343200000000, -0.0007627200000000 ] - [ -0.0002099500000000, -0.0003470300000000, 0.0017435700000000 ] - [ 0.0006426300000000, -0.0011466600000000, -0.0049140200000000 ] - [ 0.0018352900000000, 0.0009586700000000, -0.0024761200000000 ] - [ 0.0007900700000000, 0.0004002100000000, 0.0004567400000000 ] - [ -0.0002784900000000, 0.0005263500000000, -0.0010906900000000 ] - [ -0.0003646000000000, -0.0001045800000000, 0.0036494900000000 ] - [ -0.3031605400000000, -0.0769563900000000, -0.0306998700000000 ] - [ -0.0009529100000000, -0.0000030300000000, -0.0003971900000000 ] - [ 0.0018668000000000, 0.0005009700000000, -0.0004288200000000 ] - [ 0.0017078300000000, -0.0003944900000000, -0.0003494000000000 ] - [ -0.0015717300000000, -0.0001139900000000, -0.0001409700000000 ] - [ -0.0071414100000000, 0.0054285900000000, 0.0009881800000000 ] - [ 0.0016922200000000, -0.0007346100000000, 0.0005814500000000 ] - [ 0.0029234000000000, 0.0005359000000000, -0.0004082200000000 ] - [ 0.0037219400000000, -0.0011670100000000, -0.0024302000000000 ] - [ 0.0005366700000000, 0.0005907400000000, -0.0008828400000000 ] - [ -0.0011070200000000, 0.0015523800000000, 0.0020256900000000 ] - [ -0.0004565500000000, -0.0000393500000000, -0.0004518200000000 ] - [ 0.0007526800000000, -0.0007350000000000, -0.0012853800000000 ] - [ 0.0011236000000000, 0.0001948300000000, -0.0004575200000000 ] - [ -0.0003400700000000, 0.0002316700000000, 0.0000259700000000 ] - [ 0.0069208300000000, -0.0041688000000000, 0.0161398900000000 ] - [ 0.0028842500000000, -0.0000997900000000, 0.0009651500000000 ] - [ -0.0001512300000000, -0.0000568800000000, 0.0000105500000000 ] - [ -0.0023637800000000, 0.0118465900000000, -0.0017875200000000 ] - [ -0.0021694600000000, 0.0000605200000000, 0.0004610600000000 ] - [ 0.0026354300000000, -0.0022556100000000, -0.0008764800000000 ] - [ 0.0004363100000000, -0.0006886500000000, 0.0005934500000000 ] - [ 0.0005310700000000, 0.0019342200000000, -0.0015687300000000 ] - [ -0.0004353300000000, 0.0003885500000000, 0.0004686200000000 ] - [ -0.0003361200000000, -0.0020934100000000, 0.0006991700000000 ] - [ -0.0000176500000000, -0.0006426500000000, -0.0004276300000000 ] - [ 0.0025077700000000, 0.0028914400000000, -0.0001762000000000 ] - [ 0.0001687900000000, 0.0004423700000000, -0.0007483500000000 ] - [ 0.0016331100000000, -0.0016579600000000, 0.0015199900000000 ] - [ 0.0006852800000000, -0.0002686100000000, 0.0005281300000000 ] - [ 0.0010723300000000, 0.0050300600000000, -0.0016258100000000 ] - [ -0.0004342700000000, 0.0002430200000000, -0.0001167900000000 ] - [ -0.0008805500000000, 0.0003923400000000, 0.0005030100000000 ] - [ 0.0094832000000000, 0.0196575000000000, 0.0014244800000000 ] - [ 0.0001010200000000, -0.0001190300000000, -0.0001091400000000 ] - [ 0.0014910300000000, -0.0006848900000000, -0.0003537300000000 ] - [ 0.0003614200000000, 0.0019232700000000, -0.0000783600000000 ] - [ -0.0008831200000000, 0.0000208700000000, 0.0009987800000000 ] - [ 0.0036491000000000, -0.0001481500000000, -0.0009858800000000 ] - [ -0.0002315800000000, 0.0002161500000000, 0.0004823700000000 ] - [ -0.0007289000000000, -0.0002368800000000, 0.0003392500000000 ] - [ 0.0246718300000000, -0.0071042600000000, -0.0033974200000000 ] - [ -0.0000574400000000, -0.0001429700000000, 0.0006496600000000 ] - [ 0.0019969500000000, 0.0007968700000000, 0.0006273100000000 ] - [ 0.0025159700000000, 0.0003151900000000, 0.0001522600000000 ] - [ 0.0012663300000000, -0.0000091300000000, 0.0000459600000000 ] - [ -0.0020450500000000, -0.0000049400000000, 0.0000230700000000 ] - [ -0.0011901000000000, -0.0001384300000000, 0.0001072200000000 ] - [ 0.0034645800000000, -0.0009322600000000, 0.0001162100000000 ] - [ 0.0024268500000000, 0.0010194900000000, 0.0014576600000000 ] - [ -0.0010678600000000, -0.0001321400000000, 0.0003422700000000 ] - [ -0.0005038300000000, -0.0001184200000000, -0.0005781300000000 ] - [ -0.0035415400000000, 0.0004129500000000, 0.0005982400000000 ] - [ -0.0011014000000000, 0.0002122900000000, 0.0006929100000000 ] - [ 0.1891167800000000, 0.0211922900000000, 0.0505286300000000 ] - [ 0.0021753000000000, -0.0003449300000000, -0.0005177900000000 ] - [ -0.0008058300000000, 0.0000110400000000, 0.0005724700000000 ] - [ -0.0052061600000000, 0.0010934500000000, 0.0021984900000000 ] - [ 0.0025814400000000, -0.0003763700000000, -0.0011424200000000 ] - [ 0.0104252200000000, -0.0133082200000000, -0.0028893000000000 ] - [ -0.0003513000000000, -0.0027077800000000, 0.0014338400000000 ] - [ -0.0001647700000000, -0.0011991900000000, -0.0016231900000000 ] - [ -0.0128656800000000, 0.0004981100000000, 0.0026303000000000 ] - [ -0.0009247500000000, 0.0003695600000000, -0.0014908300000000 ] - [ -0.0000854700000000, 0.0000758300000000, -0.0006050300000000 ] - [ -0.0051118100000000, -0.0036426600000000, 0.0057591100000000 ] - [ -0.0011667500000000, 0.0016363100000000, -0.0034444800000000 ] - [ -0.0022685000000000, 0.0014933400000000, 0.0004196500000000 ] - [ -0.0016652800000000, -0.0029274900000000, -0.0008067000000000 ] - [ -0.0002664000000000, -0.0003972400000000, 0.0031870300000000 ] - [ -0.0027136800000000, 0.0084160400000000, -0.0073564900000000 ] - [ -0.0003402200000000, 0.0006628800000000, 0.0007693100000000 ] - [ 0.0000149600000000, -0.0003146300000000, 0.0016779500000000 ] - [ -0.0123177200000000, -0.0010712300000000, 0.0016402200000000 ] - [ -0.0008811900000000, 0.0000285700000000, 0.0023137600000000 ] - [ -0.0003747800000000, -0.0001372700000000, -0.0023758200000000 ] - [ 0.0001770400000000, -0.0069500700000000, -0.0003439200000000 ] - [ 0.0036680800000000, 0.0007078100000000, 0.0005738400000000 ] - [ -0.0055337900000000, -0.0008193300000000, -0.0019716500000000 ] - [ -0.0009490900000000, -0.0001624200000000, -0.0005552500000000 ] - [ 0.0028693600000000, -0.0009290400000000, 0.0001070300000000 ] - [ 0.0422918200000000, 0.0272238100000000, -0.0149991600000000 ] - [ -0.0012616600000000, 0.0005604200000000, -0.0006257500000000 ] - [ -0.0040496900000000, 0.0022193000000000, -0.0017142200000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0294305600000000, -0.0086221800000000, -0.0040367200000000 ] - [ 0.0007260700000000, -0.0002198800000000, 0.0004962200000000 ] - [ -0.0006984700000000, 0.0003987500000000, -0.0009275500000000 ] - [ -0.0012465800000000, 0.0001937700000000, 0.0009230300000000 ] - [ 0.0008345100000000, -0.0000155300000000, 0.0013729900000000 ] - [ 0.0000185000000000, -0.0007936600000000, -0.0000320700000000 ] - [ -0.0007778700000000, -0.0000414100000000, 0.0005599700000000 ] - [ -0.0029606300000000, 0.0007413500000000, -0.0011387100000000 ] - [ -0.0095718400000000, -0.0055631600000000, 0.0208083500000000 ] - [ 0.0009688200000000, -0.0001647200000000, -0.0004514700000000 ] - [ -0.0017726200000000, 0.0003409100000000, -0.0006091800000000 ] - [ -0.0004877200000000, 0.0001012800000000, -0.0010419300000000 ] - [ 0.0011792000000000, -0.0000367100000000, -0.0007561900000000 ] - [ 0.0005183700000000, -0.0013843300000000, 0.0006032300000000 ] - [ -0.0002731600000000, 0.0001767300000000, -0.0004423200000000 ] - [ -0.0039812500000000, 0.0000306400000000, -0.0016090100000000 ] - [ -0.0032150000000000, 0.0008684800000000, -0.0037032000000000 ] - [ -0.0006995600000000, 0.0003937800000000, 0.0015830800000000 ] - [ 0.0004887600000000, 0.0002923100000000, -0.0009329800000000 ] - [ -0.0009246100000000, 0.0010908200000000, 0.0041145900000000 ] - [ -0.0021271500000000, -0.0010279500000000, 0.0033215000000000 ] - [ -0.0005252100000000, -0.0004547100000000, -0.0012788900000000 ] - [ -0.0000004800000000, -0.0004731000000000, 0.0002858300000000 ] - [ 0.0006454200000000, 0.0001642100000000, -0.0028524100000000 ] - [ 0.3123772100000000, 0.0757082600000000, 0.0370027400000000 ] - [ 0.0020845600000000, -0.0007982700000000, -0.0006739600000000 ] - [ -0.0006708200000000, -0.0007150600000000, -0.0001142500000000 ] - [ -0.0028458300000000, 0.0011928100000000, -0.0007169000000000 ] - [ 0.0026981000000000, 0.0009092200000000, -0.0009346400000000 ] - [ 0.0060720600000000, -0.0046712500000000, 0.0000766300000000 ] - [ -0.0005796500000000, -0.0000550900000000, 0.0004815800000000 ] - [ -0.0040580000000000, -0.0013374300000000, -0.0006671200000000 ] - [ -0.0037953300000000, 0.0017818100000000, 0.0027355200000000 ] - [ -0.0004624300000000, 0.0000278400000000, 0.0005720300000000 ] - [ 0.0010454200000000, -0.0021859400000000, -0.0023525700000000 ] - [ 0.0005333900000000, -0.0005845400000000, 0.0007656900000000 ] - [ -0.0006772100000000, 0.0001145200000000, 0.0009776400000000 ] - [ -0.0012148400000000, -0.0008228700000000, 0.0007725200000000 ] - [ 0.0004170000000000, 0.0003887000000000, 0.0002893400000000 ] - [ -0.0070578900000000, 0.0047959600000000, -0.0166995600000000 ] - [ -0.0010372000000000, 0.0001006900000000, -0.0005040800000000 ] - [ -0.0017113700000000, 0.0000494500000000, -0.0004792800000000 ] - [ 0.0040836500000000, -0.0120471300000000, 0.0013495600000000 ] - [ 0.0003195600000000, -0.0000552500000000, 0.0000010800000000 ] - [ -0.0023649600000000, 0.0022885200000000, 0.0008028600000000 ] - [ -0.0007380800000000, 0.0006830100000000, -0.0005096600000000 ] - [ -0.0002358600000000, -0.0019324500000000, 0.0016627300000000 ] - [ 0.0001426400000000, -0.0003916000000000, -0.0005512500000000 ] - [ 0.0003417400000000, 0.0021016400000000, -0.0008402100000000 ] - [ 0.0000156700000000, 0.0006436900000000, 0.0005690900000000 ] - [ -0.0025090700000000, -0.0028713400000000, 0.0003084700000000 ] - [ -0.0001695600000000, -0.0004432700000000, 0.0006172900000000 ] - [ -0.0019806700000000, 0.0016731300000000, -0.0018117800000000 ] - [ -0.0003546600000000, 0.0002575600000000, -0.0002588500000000 ] - [ -0.0014545400000000, -0.0050471200000000, 0.0019264300000000 ] - [ 0.0007730500000000, -0.0002418500000000, -0.0001516200000000 ] - [ 0.0002254300000000, -0.0003917400000000, -0.0003496800000000 ] - [ -0.0090628300000000, -0.0200756400000000, -0.0015728000000000 ] - [ -0.0007560100000000, 0.0001192400000000, -0.0000434900000000 ] - [ -0.0008459000000000, 0.0006822200000000, 0.0005061900000000 ] - [ 0.0008665900000000, -0.0021559100000000, 0.0006257300000000 ] - [ -0.0003419800000000, -0.0002321500000000, -0.0015434500000000 ] - [ -0.0024645600000000, 0.0003682500000000, 0.0004406800000000 ] - [ -0.0009792400000000, -0.0000012600000000, 0.0000650800000000 ] - [ -0.0004879800000000, 0.0004486500000000, -0.0008869500000000 ] - [ -0.0239249900000000, 0.0075325300000000, 0.0040227800000000 ] - [ -0.0011545500000000, -0.0000696200000000, -0.0001051300000000 ] - [ -0.0008736600000000, 0.0000034600000000, 0.0004418700000000 ] - [ -0.0028298800000000, -0.0003201100000000, -0.0001148000000000 ] - [ -0.0009694300000000, 0.0000082000000000, -0.0000995700000000 ] - [ 0.0017496200000000, 0.0000080300000000, -0.0000763200000000 ] - [ 0.0014983600000000, 0.0001371500000000, -0.0000577700000000 ] - [ -0.0040500700000000, 0.0008696500000000, -0.0014399300000000 ] - [ -0.0018429900000000, -0.0010150800000000, -0.0000507600000000 ] - [ 0.0004586100000000, 0.0001328500000000, 0.0010560600000000 ] - [ 0.0011190800000000, 0.0001187500000000, -0.0008195000000000 ] - [ 0.0025581900000000, -0.0002797000000000, -0.0009085200000000 ] - [ 0.0021070000000000, -0.0000865600000000, -0.0003993000000000 ] - [ -0.2016935200000000, -0.0229602900000000, -0.0542053900000000 ] - [ -0.0011716600000000, 0.0002184700000000, 0.0002256900000000 ] - [ 0.0018083600000000, -0.0001414300000000, -0.0002650200000000 ] - [ 0.0042287800000000, -0.0012260300000000, -0.0024840000000000 ] - [ -0.0015730400000000, 0.0005048900000000, 0.0008350500000000 ] - [ -0.0115642000000000, 0.0135067700000000, 0.0032058200000000 ] - [ 0.0007713700000000, 0.0024693900000000, -0.0021461400000000 ] - [ -0.0002478600000000, 0.0009538700000000, 0.0023326800000000 ] - [ 0.0133671100000000, -0.0002432100000000, -0.0019527000000000 ] - [ 0.0005294700000000, -0.0001149200000000, 0.0007913300000000 ] - [ -0.0003258900000000, 0.0001723900000000, 0.0012980900000000 ] - [ 0.0055455300000000, 0.0039127300000000, -0.0065209200000000 ] - [ 0.0007695700000000, -0.0018799600000000, 0.0027461400000000 ] - [ 0.0026778200000000, -0.0017607600000000, 0.0002874700000000 ] - [ 0.0016575700000000, 0.0023602100000000, 0.0011868400000000 ] - [ 0.0003010900000000, -0.0001559900000000, -0.0035905100000000 ] - [ 0.0026733200000000, -0.0078827400000000, 0.0069963300000000 ] - [ 0.0003893400000000, -0.0001039100000000, -0.0004036500000000 ] - [ 0.0000222800000000, 0.0008751400000000, -0.0020668900000000 ] - [ 0.0122997200000000, 0.0016224600000000, -0.0012487000000000 ] - [ 0.0009300900000000, -0.0005872100000000, -0.0019519500000000 ] - [ 0.0003259000000000, -0.0004207700000000, 0.0020128000000000 ] - [ -0.0014013900000000, 0.0081640600000000, 0.0001606100000000 ] - [ -0.0023998300000000, 0.0004424900000000, -0.0004151500000000 ] - [ 0.0042567600000000, -0.0003280400000000, 0.0021429100000000 ] - [ 0.0022524400000000, -0.0009844800000000, 0.0003966200000000 ] - [ -0.0015950900000000, -0.0002171500000000, 0.0000368600000000 ] - [ -0.0418381600000000, -0.0260108500000000, 0.0136405400000000 ] - [ 0.0025610100000000, 0.0005804500000000, 0.0004795100000000 ] - [ 0.0027713100000000, -0.0010788300000000, 0.0018836200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0081821900000000, -0.0008975800000000, 0.0013226700000000 ] - [ -0.0002069900000000, 0.0002251800000000, -0.0007472000000000 ] - [ 0.0006485800000000, 0.0003101100000000, -0.0002228600000000 ] - [ 0.0002126100000000, 0.0000348400000000, 0.0000811100000000 ] - [ -0.0000310000000000, -0.0002965100000000, -0.0007602700000000 ] - [ 0.0017836400000000, 0.0021639800000000, 0.0010495200000000 ] - [ 0.0000671900000000, -0.0000910900000000, 0.0001995500000000 ] - [ 0.0011635100000000, -0.0003969900000000, -0.0002200900000000 ] - [ 0.0038522700000000, -0.0016591300000000, -0.0060081300000000 ] - [ 0.0002363300000000, 0.0001359000000000, -0.0000543900000000 ] - [ 0.0002567500000000, 0.0002855100000000, 0.0002283900000000 ] - [ 0.0004979200000000, -0.0000857200000000, 0.0003223500000000 ] - [ 0.0001819700000000, -0.0001231100000000, 0.0000309100000000 ] - [ -0.0005004600000000, 0.0017539700000000, -0.0003964800000000 ] - [ 0.0004496700000000, 0.0000141700000000, 0.0001883700000000 ] - [ -0.0001065800000000, -0.0001263200000000, -0.0000784500000000 ] - [ 0.0009230300000000, -0.0002914500000000, 0.0006795000000000 ] - [ 0.0002783700000000, 0.0002653900000000, 0.0000088700000000 ] - [ 0.0000914000000000, 0.0000672100000000, 0.0008748200000000 ] - [ 0.0000746200000000, -0.0004714600000000, -0.0021313900000000 ] - [ -0.0000135800000000, -0.0004100100000000, 0.0005412700000000 ] - [ 0.0004137000000000, 0.0002386200000000, 0.0002102600000000 ] - [ -0.0002269300000000, 0.0003364400000000, -0.0008896000000000 ] - [ 0.0000385100000000, -0.0000836300000000, 0.0011922100000000 ] - [ -0.0785502200000000, -0.1073878500000000, 0.0293327300000000 ] - [ 0.0001619700000000, 0.0001780500000000, -0.0004244400000000 ] - [ 0.0012366300000000, 0.0003219900000000, -0.0004373700000000 ] - [ 0.0002344100000000, 0.0001868400000000, -0.0004631400000000 ] - [ 0.0000468900000000, -0.0002714500000000, -0.0002862200000000 ] - [ -0.0056298400000000, 0.0110730000000000, 0.0015286600000000 ] - [ 0.0009012600000000, -0.0004716100000000, 0.0005010600000000 ] - [ 0.0003790600000000, -0.0002129100000000, -0.0005970600000000 ] - [ 0.0009234900000000, -0.0002091600000000, -0.0004519400000000 ] - [ 0.0002451400000000, 0.0004574200000000, -0.0004251200000000 ] - [ -0.0001828500000000, 0.0015990100000000, 0.0018857600000000 ] - [ -0.0000894100000000, -0.0002484200000000, -0.0002359000000000 ] - [ 0.0002758200000000, -0.0004470900000000, -0.0003350600000000 ] - [ 0.0004523600000000, -0.0000219500000000, -0.0000527900000000 ] - [ -0.0000742200000000, 0.0003096400000000, -0.0000800200000000 ] - [ 0.0015355700000000, -0.0053140700000000, 0.0036389200000000 ] - [ 0.0014260300000000, 0.0000393000000000, 0.0003295800000000 ] - [ -0.0007432000000000, -0.0000325500000000, -0.0002273800000000 ] - [ 0.0110552700000000, 0.0328398700000000, -0.0050394100000000 ] - [ -0.0008488700000000, 0.0000321100000000, -0.0006695900000000 ] - [ 0.0003726300000000, 0.0003875500000000, -0.0001728500000000 ] - [ -0.0002407000000000, -0.0001731900000000, 0.0001268100000000 ] - [ 0.0001020500000000, 0.0003153000000000, -0.0008712500000000 ] - [ -0.0001694600000000, 0.0000186400000000, 0.0000426300000000 ] - [ -0.0003960700000000, -0.0001348900000000, -0.0002231300000000 ] - [ -0.0000423500000000, -0.0002115200000000, -0.0001868000000000 ] - [ 0.0007384900000000, 0.0005479000000000, 0.0002902500000000 ] - [ 0.0001408600000000, -0.0000875700000000, -0.0001964100000000 ] - [ 0.0001242000000000, 0.0001619300000000, 0.0000639500000000 ] - [ 0.0002331200000000, -0.0000889000000000, 0.0001022600000000 ] - [ 0.0040468400000000, 0.0015183400000000, -0.0038341900000000 ] - [ 0.0003517800000000, -0.0000112500000000, -0.0003883800000000 ] - [ -0.0004196300000000, 0.0001443100000000, 0.0003290300000000 ] - [ 0.0128577000000000, 0.0138372200000000, 0.0016958600000000 ] - [ -0.0001985200000000, 0.0000189200000000, -0.0000916300000000 ] - [ 0.0006063200000000, -0.0002360100000000, 0.0000095100000000 ] - [ 0.0010558300000000, 0.0025527700000000, -0.0002884300000000 ] - [ -0.0009549900000000, -0.0004574800000000, -0.0002459300000000 ] - [ 0.0017457900000000, -0.0001675100000000, -0.0005977100000000 ] - [ -0.0004147000000000, 0.0001633900000000, 0.0003104400000000 ] - [ -0.0010037600000000, 0.0004845900000000, -0.0004706700000000 ] - [ -0.0030026100000000, -0.0030049400000000, 0.0003986900000000 ] - [ -0.0003817000000000, -0.0001665600000000, 0.0003470100000000 ] - [ 0.0009630700000000, 0.0004891400000000, 0.0005244100000000 ] - [ 0.0006772400000000, -0.0000474100000000, -0.0012899000000000 ] - [ 0.0005105300000000, -0.0000327900000000, 0.0001019300000000 ] - [ -0.0007647400000000, 0.0001128400000000, -0.0000521800000000 ] - [ -0.0001613300000000, -0.0000695900000000, -0.0000387700000000 ] - [ -0.0007888500000000, 0.0026974900000000, -0.0020329700000000 ] - [ 0.0017560700000000, -0.0008226500000000, -0.0010757700000000 ] - [ -0.0005638500000000, 0.0000018900000000, 0.0006373500000000 ] - [ 0.0000321100000000, -0.0000499700000000, -0.0005534500000000 ] - [ -0.0015422600000000, -0.0000811200000000, -0.0000295600000000 ] - [ 0.0000273700000000, 0.0001193100000000, 0.0002450500000000 ] - [ 0.0187738900000000, 0.0246148700000000, 0.0004461800000000 ] - [ 0.0008052400000000, -0.0007177200000000, -0.0000695300000000 ] - [ 0.0000833100000000, -0.0001259900000000, 0.0003069900000000 ] - [ -0.0018617500000000, 0.0006002600000000, 0.0002845100000000 ] - [ 0.0008538200000000, 0.0004824800000000, -0.0002130300000000 ] - [ 0.0046917700000000, -0.0132896500000000, -0.0025220100000000 ] - [ -0.0000569700000000, -0.0017382800000000, 0.0015111200000000 ] - [ -0.0002719100000000, -0.0001991600000000, 0.0000805700000000 ] - [ 0.0000981700000000, 0.0002374400000000, 0.0004578600000000 ] - [ 0.0001809500000000, -0.0001368600000000, -0.0008071200000000 ] - [ -0.0002654700000000, 0.0000828600000000, 0.0001987800000000 ] - [ -0.0016251500000000, -0.0011367400000000, 0.0033591100000000 ] - [ 0.0000835800000000, 0.0006394100000000, -0.0012247800000000 ] - [ -0.0015849000000000, -0.0012702700000000, 0.0006299800000000 ] - [ -0.0014417100000000, -0.0010968700000000, -0.0004447800000000 ] - [ -0.0005850300000000, 0.0000840800000000, 0.0001942900000000 ] - [ -0.0003481100000000, 0.0023093400000000, -0.0012764800000000 ] - [ -0.0000590300000000, 0.0003686000000000, 0.0006500300000000 ] - [ -0.0003360200000000, 0.0000435300000000, 0.0006410400000000 ] - [ -0.0038139800000000, -0.0000470700000000, 0.0000487300000000 ] - [ -0.0002744700000000, -0.0000845700000000, 0.0011827900000000 ] - [ -0.0005260500000000, -0.0016952900000000, -0.0012166200000000 ] - [ -0.0056294500000000, -0.0119948400000000, 0.0028172500000000 ] - [ 0.0010543700000000, 0.0015125900000000, 0.0006627700000000 ] - [ -0.0019724100000000, -0.0007750200000000, 0.0000633800000000 ] - [ 0.0002288300000000, -0.0005017600000000, -0.0000586900000000 ] - [ 0.0009548500000000, -0.0013847600000000, 0.0004998600000000 ] - [ 0.0280769000000000, 0.0530245900000000, -0.0212186300000000 ] - [ 0.0001489400000000, 0.0006548000000000, -0.0000547500000000 ] - [ -0.0017006900000000, 0.0004933200000000, -0.0004262600000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0078415700000000, 0.0006600000000000, -0.0005620700000000 ] - [ -0.0000576300000000, -0.0004367600000000, 0.0000258900000000 ] - [ -0.0003897700000000, -0.0001030000000000, -0.0004985900000000 ] - [ -0.0004777300000000, 0.0001772700000000, 0.0006409200000000 ] - [ -0.0002397300000000, 0.0005082300000000, 0.0000332600000000 ] - [ -0.0014865000000000, -0.0019409500000000, -0.0003197200000000 ] - [ -0.0003242400000000, -0.0001189000000000, 0.0005190200000000 ] - [ -0.0008833300000000, 0.0001768700000000, -0.0004992900000000 ] - [ -0.0046354800000000, 0.0016033100000000, 0.0061291200000000 ] - [ 0.0005102100000000, -0.0001102600000000, -0.0000757200000000 ] - [ -0.0010097100000000, -0.0003143700000000, -0.0003639900000000 ] - [ 0.0002561000000000, 0.0000652500000000, -0.0001846600000000 ] - [ 0.0005676500000000, 0.0001009800000000, -0.0001621800000000 ] - [ -0.0002401800000000, -0.0017687700000000, 0.0005114300000000 ] - [ 0.0003058800000000, 0.0000121300000000, -0.0000472000000000 ] - [ -0.0006284700000000, 0.0001525200000000, -0.0000495800000000 ] - [ -0.0006361200000000, 0.0003471400000000, -0.0014857500000000 ] - [ -0.0005591300000000, -0.0002083200000000, 0.0008066900000000 ] - [ 0.0001822600000000, -0.0001245000000000, -0.0000637200000000 ] - [ -0.0003536300000000, 0.0004139400000000, 0.0013170900000000 ] - [ -0.0002493200000000, 0.0003605100000000, 0.0002676700000000 ] - [ -0.0001323800000000, -0.0002944700000000, -0.0010189200000000 ] - [ -0.0000478900000000, -0.0002751700000000, 0.0000626100000000 ] - [ 0.0002358900000000, 0.0001400100000000, -0.0003583600000000 ] - [ 0.0740663700000000, 0.1044332000000000, -0.0275156900000000 ] - [ 0.0009575200000000, -0.0009740700000000, -0.0006446200000000 ] - [ -0.0000171400000000, -0.0005305000000000, -0.0001108700000000 ] - [ -0.0013512600000000, 0.0006086100000000, -0.0006098000000000 ] - [ 0.0010691900000000, 0.0010642200000000, -0.0007868800000000 ] - [ 0.0044700300000000, -0.0102453700000000, -0.0004443600000000 ] - [ 0.0002232400000000, -0.0003250300000000, 0.0005692300000000 ] - [ -0.0014910400000000, -0.0005788800000000, -0.0004722200000000 ] - [ -0.0009911300000000, 0.0008313900000000, 0.0007609800000000 ] - [ -0.0001696500000000, 0.0001652700000000, 0.0001104700000000 ] - [ 0.0000922000000000, -0.0022279900000000, -0.0022158900000000 ] - [ 0.0001663500000000, -0.0003806700000000, 0.0005502400000000 ] - [ -0.0001925000000000, -0.0001849300000000, 0.0000117700000000 ] - [ -0.0005210000000000, -0.0005998300000000, 0.0003635700000000 ] - [ 0.0001508800000000, 0.0003159500000000, 0.0003984800000000 ] - [ -0.0015476200000000, 0.0059225600000000, -0.0038515400000000 ] - [ 0.0004387800000000, -0.0000416000000000, 0.0001412400000000 ] - [ -0.0011124900000000, 0.0000298500000000, -0.0002406600000000 ] - [ -0.0091230700000000, -0.0321748600000000, 0.0045552300000000 ] - [ -0.0010138000000000, -0.0000284100000000, 0.0011406700000000 ] - [ -0.0000637000000000, -0.0004102500000000, 0.0000803700000000 ] - [ -0.0000543100000000, 0.0001715200000000, -0.0000375100000000 ] - [ 0.0001928100000000, -0.0003251100000000, 0.0009480000000000 ] - [ -0.0001301000000000, -0.0000170900000000, -0.0001280000000000 ] - [ 0.0003885500000000, 0.0001132400000000, 0.0000840300000000 ] - [ 0.0000459500000000, 0.0002131200000000, 0.0003269200000000 ] - [ -0.0007309100000000, -0.0005479400000000, -0.0001518200000000 ] - [ -0.0001378100000000, 0.0000977600000000, 0.0000550600000000 ] - [ -0.0004534800000000, -0.0001786600000000, -0.0003268300000000 ] - [ 0.0001042700000000, 0.0000867800000000, 0.0001703000000000 ] - [ -0.0043630800000000, -0.0015567900000000, 0.0040818000000000 ] - [ -0.0000204000000000, 0.0000137500000000, 0.0001200300000000 ] - [ -0.0002381300000000, -0.0001489200000000, -0.0001771600000000 ] - [ -0.0124004000000000, -0.0139078100000000, -0.0018264400000000 ] - [ -0.0004558000000000, -0.0000191900000000, -0.0000574200000000 ] - [ 0.0000530100000000, 0.0002400500000000, 0.0001371500000000 ] - [ 0.0001355200000000, -0.0027765900000000, 0.0008399900000000 ] - [ -0.0002589300000000, 0.0002477000000000, -0.0002954300000000 ] - [ -0.0005333300000000, 0.0003790100000000, 0.0000508300000000 ] - [ -0.0007950200000000, 0.0000478700000000, 0.0002353800000000 ] - [ -0.0002040800000000, -0.0002740300000000, -0.0000702900000000 ] - [ 0.0043408700000000, 0.0031687700000000, 0.0001273300000000 ] - [ -0.0008241500000000, -0.0000429200000000, 0.0001996800000000 ] - [ 0.0001667900000000, 0.0003100900000000, 0.0005475500000000 ] - [ -0.0009736400000000, 0.0000385600000000, 0.0013495400000000 ] - [ -0.0002043800000000, 0.0000348100000000, -0.0001549800000000 ] - [ 0.0004555800000000, -0.0001149100000000, -0.0000007200000000 ] - [ 0.0004601400000000, 0.0000705400000000, 0.0000925200000000 ] - [ 0.0002719800000000, -0.0027917400000000, 0.0007497600000000 ] - [ -0.0011323000000000, 0.0008345900000000, 0.0024647000000000 ] - [ -0.0000507400000000, -0.0000039100000000, 0.0007576700000000 ] - [ 0.0005764300000000, 0.0000512900000000, -0.0008423200000000 ] - [ 0.0005244500000000, 0.0002046200000000, -0.0002743400000000 ] - [ 0.0009717000000000, 0.0000080400000000, 0.0000539800000000 ] - [ -0.0188743700000000, -0.0245135000000000, 0.0001422000000000 ] - [ 0.0002029000000000, 0.0005916500000000, -0.0002317400000000 ] - [ 0.0009160300000000, -0.0000010800000000, 0.0000046100000000 ] - [ 0.0008460800000000, -0.0007316700000000, -0.0005751500000000 ] - [ 0.0001587300000000, -0.0003509400000000, -0.0000998400000000 ] - [ -0.0056316900000000, 0.0134213200000000, 0.0028278200000000 ] - [ 0.0004560400000000, 0.0014929700000000, -0.0021733000000000 ] - [ -0.0001397600000000, -0.0000607000000000, 0.0006108000000000 ] - [ 0.0002408400000000, 0.0000085200000000, 0.0002436800000000 ] - [ -0.0005957100000000, 0.0003831600000000, 0.0000951300000000 ] - [ -0.0001436300000000, 0.0001602300000000, 0.0004891100000000 ] - [ 0.0020383400000000, 0.0014080600000000, -0.0040572100000000 ] - [ -0.0004943600000000, -0.0008878000000000, 0.0005270000000000 ] - [ 0.0020077800000000, 0.0010407700000000, 0.0000686500000000 ] - [ 0.0013716700000000, 0.0005392900000000, 0.0008180100000000 ] - [ 0.0006295000000000, -0.0006451700000000, -0.0005513700000000 ] - [ 0.0002876500000000, -0.0016801000000000, 0.0008611400000000 ] - [ 0.0000984300000000, 0.0001864700000000, -0.0002747200000000 ] - [ 0.0003850700000000, 0.0005118100000000, -0.0010150200000000 ] - [ 0.0037615800000000, 0.0006147100000000, 0.0003215800000000 ] - [ 0.0003150000000000, -0.0004733900000000, -0.0008115700000000 ] - [ 0.0004909600000000, 0.0011514900000000, 0.0008518800000000 ] - [ 0.0042891500000000, 0.0131167200000000, -0.0029374700000000 ] - [ 0.0002518800000000, -0.0003723000000000, -0.0005074500000000 ] - [ 0.0006535100000000, -0.0003626600000000, 0.0000748300000000 ] - [ 0.0010597000000000, -0.0006403500000000, -0.0000987900000000 ] - [ 0.0003470600000000, 0.0002447000000000, -0.0003615700000000 ] - [ -0.0270924100000000, -0.0526191600000000, 0.0198183200000000 ] - [ 0.0011378400000000, 0.0004799700000000, -0.0000920000000000 ] - [ 0.0003938100000000, 0.0006690900000000, 0.0005697900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0067888700000000, 0.0018799900000000, -0.0016145500000000 ] - [ -0.0005175700000000, -0.0001428800000000, -0.0001231900000000 ] - [ 0.0004676300000000, 0.0000033100000000, -0.0005313500000000 ] - [ -0.0007214300000000, 0.0002070900000000, 0.0011249600000000 ] - [ -0.0012255700000000, -0.0000359300000000, 0.0006114700000000 ] - [ -0.0001445000000000, -0.0005943000000000, -0.0005625900000000 ] - [ -0.0003789600000000, -0.0001404400000000, 0.0007568600000000 ] - [ 0.0027389500000000, -0.0010467800000000, -0.0003958800000000 ] - [ -0.0155451100000000, -0.0068285700000000, 0.0162361300000000 ] - [ 0.0002086300000000, -0.0001762300000000, 0.0007757200000000 ] - [ -0.0005545500000000, -0.0001130300000000, -0.0006093000000000 ] - [ 0.0005974100000000, -0.0000654100000000, 0.0005766500000000 ] - [ -0.0000274500000000, 0.0001999800000000, 0.0015554400000000 ] - [ -0.0001135400000000, -0.0000412700000000, -0.0005327100000000 ] - [ 0.0005271300000000, 0.0000396700000000, 0.0003770800000000 ] - [ -0.0009984400000000, -0.0000214200000000, -0.0012132600000000 ] - [ 0.0006420300000000, 0.0000412000000000, -0.0003561400000000 ] - [ -0.0002715500000000, -0.0000155300000000, 0.0002531600000000 ] - [ 0.0002288000000000, -0.0003406800000000, 0.0009904900000000 ] - [ -0.0010921900000000, 0.0006331900000000, 0.0035040500000000 ] - [ -0.0005516400000000, -0.0000069600000000, 0.0003422900000000 ] - [ 0.0001656100000000, -0.0000875800000000, -0.0007215600000000 ] - [ -0.0003379200000000, -0.0001766300000000, 0.0002304900000000 ] - [ 0.0002907500000000, 0.0000117900000000, 0.0028912900000000 ] - [ -0.0346612900000000, 0.0279157400000000, -0.0800954700000000 ] - [ 0.0007052900000000, -0.0005060200000000, -0.0000849100000000 ] - [ 0.0001551200000000, -0.0004015800000000, -0.0004816000000000 ] - [ -0.0007517800000000, 0.0004683900000000, -0.0007310300000000 ] - [ 0.0009667500000000, 0.0006481800000000, 0.0016748200000000 ] - [ -0.0001071600000000, -0.0005980500000000, -0.0004317100000000 ] - [ 0.0005154700000000, -0.0004283800000000, 0.0007686600000000 ] - [ -0.0006948100000000, -0.0003334500000000, -0.0009995500000000 ] - [ 0.0004815600000000, -0.0001154300000000, -0.0013535200000000 ] - [ -0.0001432200000000, 0.0001623100000000, 0.0002961500000000 ] - [ 0.0000401400000000, -0.0005471900000000, -0.0014312900000000 ] - [ 0.0005383400000000, -0.0007390200000000, 0.0020557000000000 ] - [ -0.0003579600000000, -0.0000772200000000, 0.0005615100000000 ] - [ -0.0000022800000000, -0.0001157000000000, -0.0004901800000000 ] - [ 0.0002317500000000, 0.0005836100000000, 0.0011568300000000 ] - [ 0.0115550700000000, -0.0024977700000000, 0.0096641900000000 ] - [ 0.0008492200000000, -0.0002785200000000, -0.0001173400000000 ] - [ -0.0008796800000000, 0.0000410000000000, 0.0000402200000000 ] - [ -0.0002387300000000, -0.0005570100000000, -0.0050294500000000 ] - [ -0.0014661000000000, -0.0006388400000000, 0.0016136600000000 ] - [ -0.0003095000000000, 0.0004395400000000, -0.0002171300000000 ] - [ 0.0001568900000000, -0.0001620400000000, 0.0002039900000000 ] - [ -0.0004078100000000, -0.0016458300000000, 0.0006167600000000 ] - [ 0.0000336400000000, 0.0003657200000000, 0.0008894400000000 ] - [ 0.0004186000000000, -0.0019894800000000, 0.0001608600000000 ] - [ -0.0000449100000000, 0.0004461400000000, 0.0007746700000000 ] - [ 0.0002863900000000, 0.0005871700000000, -0.0003601200000000 ] - [ -0.0002654100000000, -0.0002359300000000, 0.0000517500000000 ] - [ -0.0003414200000000, 0.0000579500000000, -0.0012102200000000 ] - [ 0.0002815700000000, -0.0000178200000000, 0.0006742600000000 ] - [ -0.0005175400000000, -0.0029027500000000, -0.0015153700000000 ] - [ -0.0003473400000000, -0.0001287900000000, 0.0009654400000000 ] - [ -0.0000478300000000, 0.0003061200000000, 0.0004807800000000 ] - [ -0.0025472700000000, -0.0036382200000000, -0.0042883800000000 ] - [ -0.0002924700000000, -0.0000529400000000, 0.0002163400000000 ] - [ 0.0000127900000000, 0.0004055000000000, -0.0001942000000000 ] - [ 0.0005112100000000, -0.0003007100000000, -0.0001301700000000 ] - [ 0.0002581300000000, 0.0000403100000000, 0.0003377700000000 ] - [ -0.0021423600000000, 0.0001751800000000, -0.0002283200000000 ] - [ -0.0004861800000000, 0.0001908100000000, 0.0006561600000000 ] - [ -0.0001020000000000, -0.0001977800000000, 0.0001919300000000 ] - [ -0.0049134200000000, 0.0011219000000000, -0.0026384800000000 ] - [ -0.0003185600000000, -0.0001435600000000, 0.0009324100000000 ] - [ 0.0004752900000000, 0.0004086700000000, 0.0008724800000000 ] - [ -0.0001581600000000, -0.0015001300000000, -0.0012890300000000 ] - [ 0.0000985600000000, 0.0001693400000000, -0.0006796000000000 ] - [ -0.0000864800000000, 0.0000488600000000, 0.0001954900000000 ] - [ 0.0001743400000000, -0.0000510300000000, -0.0000436100000000 ] - [ 0.0006876900000000, -0.0014013200000000, 0.0018482300000000 ] - [ 0.0010873300000000, -0.0022128900000000, -0.0000138600000000 ] - [ -0.0004379400000000, -0.0001562200000000, 0.0004538800000000 ] - [ 0.0004938100000000, 0.0001249500000000, -0.0009861700000000 ] - [ -0.0000584500000000, -0.0000739500000000, 0.0006123100000000 ] - [ 0.0004319600000000, 0.0001837600000000, -0.0008796500000000 ] - [ 0.0546465400000000, 0.0027254100000000, 0.0381212300000000 ] - [ 0.0001910400000000, -0.0001291200000000, -0.0013200900000000 ] - [ 0.0005089300000000, -0.0000432100000000, -0.0005053300000000 ] - [ 0.0009148200000000, -0.0011273000000000, 0.0016834700000000 ] - [ -0.0011780900000000, -0.0004832000000000, -0.0025028100000000 ] - [ -0.0014620000000000, 0.0013879400000000, 0.0026199000000000 ] - [ 0.0006422900000000, 0.0012468000000000, -0.0000588000000000 ] - [ -0.0004298900000000, -0.0010530500000000, -0.0023815600000000 ] - [ 0.0022768200000000, 0.0001579600000000, 0.0007459700000000 ] - [ -0.0009227100000000, 0.0003660300000000, -0.0005854400000000 ] - [ -0.0003182100000000, 0.0000736900000000, -0.0011524700000000 ] - [ 0.0042573500000000, 0.0044819600000000, -0.0043441800000000 ] - [ -0.0012192100000000, -0.0000060000000000, -0.0008419500000000 ] - [ 0.0006723600000000, -0.0002749300000000, 0.0012380300000000 ] - [ 0.0001890400000000, -0.0006467500000000, 0.0009971700000000 ] - [ 0.0014958600000000, -0.0002417100000000, -0.0006814900000000 ] - [ -0.0030355200000000, 0.0066575100000000, -0.0043762500000000 ] - [ 0.0002605100000000, -0.0001814600000000, -0.0010446800000000 ] - [ 0.0005785900000000, 0.0005970500000000, -0.0003932900000000 ] - [ -0.0013409500000000, 0.0001626700000000, 0.0014260800000000 ] - [ 0.0007360200000000, -0.0001426900000000, -0.0026883700000000 ] - [ -0.0004691100000000, 0.0009933200000000, -0.0003794500000000 ] - [ -0.0013064900000000, 0.0026209700000000, 0.0008614000000000 ] - [ 0.0017829200000000, 0.0008852400000000, -0.0029916200000000 ] - [ -0.0015614700000000, -0.0000282400000000, 0.0022912600000000 ] - [ 0.0006918600000000, -0.0005231600000000, -0.0007502600000000 ] - [ 0.0014591600000000, 0.0002632300000000, -0.0012077300000000 ] - [ -0.0168673700000000, -0.0222297800000000, 0.0316986100000000 ] - [ 0.0008518400000000, 0.0004433800000000, -0.0010207000000000 ] - [ -0.0005391700000000, 0.0006192600000000, 0.0009314500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0065376000000000, -0.0021048200000000, 0.0023367100000000 ] - [ 0.0002510900000000, -0.0000688300000000, -0.0006045600000000 ] - [ -0.0002053600000000, 0.0002087100000000, -0.0001950100000000 ] - [ 0.0004606100000000, 0.0000033800000000, -0.0003993400000000 ] - [ 0.0009524100000000, 0.0002450600000000, -0.0013347900000000 ] - [ 0.0003907300000000, 0.0008025400000000, 0.0012876500000000 ] - [ 0.0001230900000000, -0.0000699900000000, -0.0000311800000000 ] - [ -0.0024860600000000, 0.0008410000000000, -0.0003305000000000 ] - [ 0.0150364400000000, 0.0069005800000000, -0.0163682600000000 ] - [ 0.0005448600000000, 0.0001978700000000, -0.0009104100000000 ] - [ -0.0001991800000000, 0.0000912800000000, 0.0004754100000000 ] - [ 0.0001608500000000, 0.0000461300000000, -0.0004426900000000 ] - [ 0.0007774500000000, -0.0002276500000000, -0.0016880400000000 ] - [ -0.0006450200000000, 0.0000153600000000, 0.0006766600000000 ] - [ 0.0002264800000000, -0.0000119100000000, -0.0002435400000000 ] - [ 0.0002485700000000, 0.0000449800000000, 0.0010827100000000 ] - [ -0.0003698300000000, 0.0000165800000000, -0.0004709400000000 ] - [ 0.0000020000000000, 0.0000725300000000, 0.0005677000000000 ] - [ 0.0000425500000000, 0.0002843600000000, -0.0001686300000000 ] - [ 0.0008223900000000, -0.0006941200000000, -0.0043474200000000 ] - [ 0.0002855300000000, -0.0000442200000000, 0.0004727800000000 ] - [ 0.0001034900000000, 0.0000323200000000, -0.0000993800000000 ] - [ 0.0000675000000000, 0.0002314600000000, -0.0010456000000000 ] - [ -0.0000254300000000, 0.0000443800000000, -0.0020700600000000 ] - [ 0.0329802600000000, -0.0289131000000000, 0.0804981600000000 ] - [ 0.0004202100000000, -0.0002889300000000, -0.0009901600000000 ] - [ 0.0010558600000000, 0.0001870200000000, -0.0000648800000000 ] - [ -0.0003747500000000, 0.0003254800000000, -0.0003401200000000 ] - [ 0.0001690700000000, 0.0001475800000000, -0.0027353700000000 ] - [ -0.0010147600000000, 0.0013806400000000, 0.0015053900000000 ] - [ 0.0006105100000000, -0.0003621900000000, 0.0003016800000000 ] - [ -0.0004323300000000, -0.0004590000000000, -0.0000677200000000 ] - [ -0.0005596000000000, 0.0007437600000000, 0.0016727000000000 ] - [ 0.0002219100000000, 0.0004659100000000, -0.0006204700000000 ] - [ -0.0001123700000000, -0.0000739500000000, 0.0011224400000000 ] - [ -0.0004593900000000, 0.0001100200000000, -0.0017447800000000 ] - [ 0.0004366200000000, -0.0005519000000000, -0.0008836100000000 ] - [ -0.0000749000000000, -0.0005103600000000, 0.0008126200000000 ] - [ -0.0001564300000000, 0.0000418100000000, -0.0008392700000000 ] - [ -0.0117884600000000, 0.0031167600000000, -0.0101007600000000 ] - [ 0.0010133600000000, 0.0002774000000000, 0.0005878300000000 ] - [ -0.0009782600000000, -0.0000418400000000, -0.0005088800000000 ] - [ 0.0020353500000000, 0.0004602200000000, 0.0046030000000000 ] - [ -0.0003970100000000, 0.0006332200000000, -0.0011438200000000 ] - [ 0.0006100000000000, -0.0004473100000000, 0.0001343200000000 ] - [ -0.0004534100000000, 0.0001536500000000, -0.0001234300000000 ] - [ 0.0007083700000000, 0.0016614500000000, -0.0005328000000000 ] - [ -0.0003325500000000, -0.0003637700000000, -0.0009749700000000 ] - [ -0.0004201600000000, 0.0019908900000000, -0.0002979500000000 ] - [ 0.0000456600000000, -0.0004465800000000, -0.0006402200000000 ] - [ -0.0002877100000000, -0.0005878200000000, 0.0004947000000000 ] - [ 0.0002662800000000, 0.0002345900000000, -0.0001917500000000 ] - [ 0.0000088800000000, -0.0000590800000000, 0.0009393300000000 ] - [ 0.0000549200000000, 0.0000121000000000, -0.0004005600000000 ] - [ 0.0001570400000000, 0.0029065200000000, 0.0018206500000000 ] - [ 0.0006791900000000, 0.0001290600000000, -0.0012371900000000 ] - [ -0.0006096900000000, -0.0003094400000000, -0.0003320900000000 ] - [ 0.0032075600000000, 0.0036261800000000, 0.0041227600000000 ] - [ -0.0003642000000000, 0.0000502400000000, -0.0003671400000000 ] - [ 0.0006461800000000, -0.0004046200000000, 0.0003446500000000 ] - [ 0.0007127500000000, 0.0000871200000000, 0.0006785500000000 ] - [ -0.0014812100000000, -0.0002526400000000, -0.0008850600000000 ] - [ 0.0033863300000000, 0.0000403300000000, -0.0003183200000000 ] - [ -0.0007276000000000, 0.0000272500000000, -0.0001061100000000 ] - [ -0.0011055200000000, 0.0004126800000000, -0.0007414400000000 ] - [ 0.0061633300000000, -0.0008943100000000, 0.0031718600000000 ] - [ -0.0008937900000000, -0.0000707500000000, -0.0003854900000000 ] - [ 0.0006558800000000, 0.0003884500000000, 0.0002014700000000 ] - [ -0.0001456300000000, 0.0015084600000000, 0.0013448100000000 ] - [ 0.0002062000000000, -0.0001706900000000, 0.0006266700000000 ] - [ -0.0002190700000000, -0.0000490000000000, -0.0002480900000000 ] - [ 0.0001296200000000, 0.0000511700000000, 0.0000974800000000 ] - [ -0.0012084000000000, 0.0012810700000000, -0.0031583800000000 ] - [ -0.0004730500000000, 0.0022036200000000, 0.0014178400000000 ] - [ -0.0001739700000000, 0.0001569200000000, 0.0009413000000000 ] - [ 0.0001174300000000, -0.0001253600000000, -0.0004098100000000 ] - [ -0.0009372500000000, 0.0002004500000000, -0.0009315000000000 ] - [ 0.0005695400000000, -0.0000580600000000, 0.0011812100000000 ] - [ -0.0557565200000000, -0.0028802000000000, -0.0370204100000000 ] - [ 0.0008079300000000, 0.0000046200000000, 0.0010219100000000 ] - [ 0.0004900700000000, -0.0000846300000000, 0.0008204000000000 ] - [ -0.0019169600000000, 0.0010108500000000, -0.0019942300000000 ] - [ 0.0021665300000000, 0.0006091300000000, 0.0021889900000000 ] - [ 0.0004468700000000, -0.0012837200000000, -0.0023384500000000 ] - [ -0.0002329600000000, -0.0014997700000000, -0.0006415600000000 ] - [ 0.0000240700000000, 0.0008028900000000, 0.0030848900000000 ] - [ -0.0019033900000000, 0.0000907500000000, -0.0000550400000000 ] - [ 0.0005159800000000, -0.0001149000000000, -0.0001112000000000 ] - [ -0.0000867600000000, 0.0001771200000000, 0.0018402400000000 ] - [ -0.0038411700000000, -0.0042504500000000, 0.0036324300000000 ] - [ 0.0008105300000000, -0.0002438300000000, 0.0001577700000000 ] - [ -0.0002739100000000, 0.0000259500000000, -0.0005342900000000 ] - [ -0.0002250600000000, 0.0000898100000000, -0.0006191500000000 ] - [ -0.0014474400000000, -0.0003114800000000, 0.0003136100000000 ] - [ 0.0029979200000000, -0.0061168600000000, 0.0040035200000000 ] - [ -0.0002186900000000, 0.0007414100000000, 0.0014202700000000 ] - [ -0.0005328200000000, -0.0000400100000000, 0.0000234300000000 ] - [ 0.0013315400000000, 0.0003965500000000, -0.0010535900000000 ] - [ -0.0007003900000000, -0.0004122400000000, 0.0030699600000000 ] - [ 0.0004244600000000, -0.0015564300000000, -0.0000011900000000 ] - [ 0.0000636200000000, -0.0014429100000000, -0.0010342200000000 ] - [ -0.0004845500000000, 0.0002737500000000, 0.0031374100000000 ] - [ 0.0002658000000000, -0.0011191100000000, -0.0021578600000000 ] - [ 0.0005963400000000, -0.0006344300000000, 0.0005942600000000 ] - [ -0.0001617600000000, -0.0014081300000000, 0.0013534600000000 ] - [ 0.0160495600000000, 0.0215112600000000, -0.0316464400000000 ] - [ 0.0004351700000000, 0.0007067300000000, 0.0008775700000000 ] - [ -0.0007584800000000, 0.0005299600000000, -0.0007810300000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026627000000000, 0.0010862900000000, -0.0013146400000000 ] - [ 0.0009886400000000, -0.0000681400000000, 0.0000212000000000 ] - [ 0.0063464000000000, -0.0007870000000000, -0.0015373100000000 ] - [ -0.0023086300000000, -0.0000457500000000, 0.0006967700000000 ] - [ 0.0007717200000000, 0.0000698300000000, -0.0000643000000000 ] - [ -0.0050025900000000, -0.0009196800000000, -0.0018972300000000 ] - [ -0.0049629400000000, -0.0000586800000000, 0.0008754300000000 ] - [ 0.0027311700000000, -0.0005329600000000, -0.0009970700000000 ] - [ -0.0006658300000000, 0.0019848700000000, -0.0005451700000000 ] - [ 0.0011949800000000, -0.0002025100000000, 0.0000667300000000 ] - [ 0.0027204900000000, -0.0007960000000000, 0.0039322200000000 ] - [ -0.0000494900000000, -0.0001167900000000, 0.0002712200000000 ] - [ 0.0009622200000000, 0.0001703100000000, -0.0000031500000000 ] - [ 0.0122266000000000, 0.0008275400000000, -0.0092157500000000 ] - [ -0.0000597300000000, 0.0002480400000000, 0.0005657000000000 ] - [ 0.0004614000000000, -0.0002932100000000, 0.0009572900000000 ] - [ -0.0005839300000000, -0.0002578200000000, 0.0004238900000000 ] - [ 0.0006828600000000, 0.0003206400000000, 0.0019063300000000 ] - [ 0.0020682400000000, 0.0000987700000000, -0.0001551500000000 ] - [ -0.0015575000000000, 0.0018256400000000, 0.0006659100000000 ] - [ 0.0003926800000000, -0.0001792100000000, 0.0011154700000000 ] - [ -0.0009292500000000, -0.0002265700000000, 0.0019529400000000 ] - [ 0.0073612800000000, -0.0071475000000000, 0.0156094500000000 ] - [ 0.0012276600000000, 0.0000347400000000, 0.0000812900000000 ] - [ 0.0007090300000000, 0.0002266200000000, 0.0000870400000000 ] - [ 0.0011065800000000, -0.0006164400000000, -0.0002485800000000 ] - [ -0.2974262000000000, -0.0926967900000000, -0.0830211300000000 ] - [ 0.0239056700000000, 0.0041393000000000, 0.0050202300000000 ] - [ 0.0009407000000000, 0.0005890000000000, -0.0004128400000000 ] - [ 0.0024842000000000, -0.0007409300000000, -0.0022191700000000 ] - [ 0.0002845100000000, -0.0000442400000000, -0.0003393500000000 ] - [ -0.0008263100000000, 0.0000486500000000, -0.0004347700000000 ] - [ -0.0013836600000000, 0.0019877200000000, 0.0018721500000000 ] - [ 0.0003257400000000, 0.0003709600000000, -0.0001327300000000 ] - [ 0.0027091200000000, 0.0002847800000000, 0.0005089800000000 ] - [ -0.0000778100000000, -0.0005140800000000, 0.0013205200000000 ] - [ 0.0002582300000000, -0.0003943300000000, -0.0001671300000000 ] - [ -0.0036148100000000, 0.0011307100000000, 0.0148521000000000 ] - [ -0.0001683200000000, 0.0009633000000000, 0.0036950300000000 ] - [ 0.0012199900000000, -0.0001680900000000, 0.0001228400000000 ] - [ 0.0043505000000000, -0.0047593100000000, 0.0010244500000000 ] - [ -0.0016463800000000, 0.0001040900000000, -0.0008795200000000 ] - [ 0.0027601100000000, 0.0003641000000000, -0.0024416200000000 ] - [ -0.0004941000000000, -0.0000700900000000, 0.0002339600000000 ] - [ 0.0008189400000000, -0.0004570400000000, 0.0007722200000000 ] - [ -0.0007042000000000, 0.0003205800000000, 0.0007549300000000 ] - [ 0.0071091200000000, 0.0128344300000000, 0.0024845400000000 ] - [ 0.0007795800000000, -0.0000561800000000, 0.0001309000000000 ] - [ 0.0018052700000000, -0.0001637400000000, -0.0000517400000000 ] - [ -0.0011953900000000, -0.0021155500000000, 0.0019646400000000 ] - [ -0.0020730000000000, -0.0021075800000000, 0.0010575300000000 ] - [ 0.0003429000000000, 0.0001467400000000, 0.0001916800000000 ] - [ 0.0019490800000000, -0.0008408000000000, 0.0012615400000000 ] - [ -0.0006572600000000, 0.0000135100000000, 0.0004428000000000 ] - [ 0.0026897400000000, 0.0083396000000000, -0.0068297200000000 ] - [ 0.0006421900000000, -0.0000443400000000, -0.0000293600000000 ] - [ -0.0005114600000000, 0.0002896900000000, 0.0006388500000000 ] - [ 0.0013810300000000, -0.0003413500000000, -0.0001175500000000 ] - [ -0.0000684300000000, -0.0001176000000000, -0.0002677400000000 ] - [ -0.0021117100000000, 0.0127279300000000, 0.0013520600000000 ] - [ 0.0035001900000000, 0.0005765900000000, 0.0001012700000000 ] - [ -0.0016023800000000, 0.0002389900000000, 0.0002108700000000 ] - [ -0.0054047300000000, 0.0037974200000000, -0.0020793300000000 ] - [ 0.0005382500000000, 0.0002534300000000, 0.0001130200000000 ] - [ -0.0019925100000000, -0.0003160500000000, 0.0005880500000000 ] - [ 0.0023777000000000, -0.0004868100000000, 0.0001317600000000 ] - [ 0.0003442700000000, -0.0002134700000000, 0.0001798900000000 ] - [ 0.0004472900000000, 0.0000019400000000, 0.0000331900000000 ] - [ -0.0018334100000000, 0.0015210000000000, -0.0000272300000000 ] - [ -0.0013871600000000, -0.0004283300000000, -0.0010827900000000 ] - [ -0.0006282100000000, -0.0007940800000000, -0.0012483100000000 ] - [ 0.0002473800000000, 0.0001257800000000, -0.0002642500000000 ] - [ 0.0000409600000000, 0.0001037100000000, -0.0003734600000000 ] - [ -0.0002993500000000, -0.0000681300000000, 0.0009152800000000 ] - [ -0.0015351900000000, -0.0011971300000000, 0.0024910400000000 ] - [ 0.0030229700000000, 0.0002849000000000, -0.0000777400000000 ] - [ 0.0735634000000000, 0.0632206800000000, 0.0406915800000000 ] - [ -0.0000522500000000, 0.0003744600000000, 0.0004434000000000 ] - [ -0.0029560000000000, 0.0005503500000000, 0.0002138100000000 ] - [ 0.0007344900000000, 0.0003216300000000, -0.0026126300000000 ] - [ -0.0004037900000000, -0.0001891300000000, 0.0006635300000000 ] - [ 0.0009394600000000, -0.0073566300000000, -0.0010950800000000 ] - [ 0.0006159600000000, -0.0004218000000000, -0.0014252100000000 ] - [ -0.0055719800000000, -0.0001247300000000, 0.0004446500000000 ] - [ 0.1712326000000000, 0.0024046500000000, 0.0207482600000000 ] - [ -0.0018125400000000, 0.0000414100000000, 0.0003514000000000 ] - [ -0.0018344300000000, 0.0009213500000000, -0.0011874100000000 ] - [ 0.0015923800000000, -0.0006131800000000, -0.0021246200000000 ] - [ -0.0023479500000000, 0.0000402400000000, 0.0004139500000000 ] - [ 0.0076880000000000, -0.0101991100000000, 0.0033254700000000 ] - [ 0.0012265500000000, -0.0002250400000000, -0.0012322700000000 ] - [ -0.0033505700000000, 0.0004913900000000, -0.0023727900000000 ] - [ 0.0089612200000000, 0.0060258700000000, -0.0056647900000000 ] - [ -0.0011017700000000, -0.0002567200000000, -0.0007309100000000 ] - [ -0.0033867800000000, 0.0005502200000000, 0.0000976100000000 ] - [ 0.0086387000000000, 0.0016936000000000, -0.0111939500000000 ] - [ -0.0013450100000000, 0.0000914200000000, -0.0010657800000000 ] - [ 0.0045764900000000, 0.0002983800000000, -0.0009123800000000 ] - [ 0.0030673200000000, 0.0010319000000000, -0.0015087600000000 ] - [ -0.0061533700000000, -0.0006975200000000, -0.0004382900000000 ] - [ -0.0001224900000000, -0.0017624300000000, 0.0137444800000000 ] - [ -0.0004227800000000, 0.0005544800000000, -0.0002160100000000 ] - [ -0.0040074000000000, 0.0024055000000000, -0.0010430600000000 ] - [ 0.0029526400000000, -0.0007224900000000, -0.0000560500000000 ] - [ -0.0006306100000000, -0.0003254000000000, -0.0003412400000000 ] - [ -0.0026599200000000, -0.0060646700000000, 0.0040199100000000 ] - [ 0.0024747500000000, 0.0005472700000000, -0.0000835100000000 ] - [ -0.0129073500000000, 0.0103262500000000, -0.0050726900000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029387500000000, -0.0013030700000000, 0.0020639300000000 ] - [ -0.0012460300000000, -0.0001405000000000, -0.0007547400000000 ] - [ -0.0060950700000000, 0.0009939000000000, 0.0008017300000000 ] - [ 0.0020686000000000, 0.0002549500000000, 0.0000396400000000 ] - [ -0.0010392700000000, 0.0001395300000000, -0.0006709700000000 ] - [ 0.0053045900000000, 0.0011311300000000, 0.0026420300000000 ] - [ 0.0047268500000000, -0.0001548300000000, -0.0001183800000000 ] - [ -0.0024902700000000, 0.0003231200000000, 0.0002672700000000 ] - [ -0.0000857200000000, -0.0019718100000000, 0.0006870500000000 ] - [ -0.0004382500000000, 0.0002296000000000, -0.0002116000000000 ] - [ -0.0034916800000000, 0.0007777300000000, -0.0040649400000000 ] - [ 0.0008011300000000, 0.0000860900000000, -0.0001483800000000 ] - [ -0.0002079700000000, -0.0001964000000000, -0.0001328100000000 ] - [ -0.0132837800000000, -0.0007816000000000, 0.0095410900000000 ] - [ 0.0008268900000000, -0.0002280700000000, -0.0004217900000000 ] - [ -0.0012247100000000, 0.0003193800000000, -0.0010968000000000 ] - [ 0.0008535800000000, 0.0003118100000000, -0.0012450100000000 ] - [ -0.0009602100000000, -0.0002609100000000, -0.0010897000000000 ] - [ -0.0018047700000000, -0.0001580500000000, 0.0009809700000000 ] - [ 0.0013017700000000, -0.0019012500000000, -0.0014870100000000 ] - [ -0.0006628300000000, 0.0001256200000000, -0.0002980300000000 ] - [ 0.0012050200000000, 0.0001600800000000, -0.0028176200000000 ] - [ -0.0077718500000000, 0.0073788600000000, -0.0167104300000000 ] - [ -0.0009635800000000, 0.0000214000000000, 0.0007391600000000 ] - [ -0.0018420000000000, -0.0010220500000000, 0.0010026000000000 ] - [ 0.0000099800000000, -0.0001735900000000, -0.0008409800000000 ] - [ 0.3089889800000000, 0.0904784200000000, 0.0826576900000000 ] - [ -0.0246942100000000, -0.0032012700000000, -0.0060759400000000 ] - [ 0.0002001700000000, 0.0002073100000000, -0.0006735800000000 ] - [ -0.0036325900000000, 0.0015427200000000, 0.0033272100000000 ] - [ 0.0008355600000000, -0.0007461100000000, 0.0014218400000000 ] - [ -0.0003279200000000, -0.0008648200000000, -0.0006516300000000 ] - [ 0.0013183600000000, -0.0013814000000000, -0.0015766600000000 ] - [ -0.0002561000000000, 0.0002544400000000, -0.0001837600000000 ] - [ -0.0027945200000000, -0.0009184200000000, -0.0008215700000000 ] - [ 0.0001504700000000, -0.0001118600000000, -0.0010244900000000 ] - [ -0.0001832000000000, -0.0002379200000000, -0.0001479200000000 ] - [ 0.0034699700000000, -0.0017525000000000, -0.0145949200000000 ] - [ 0.0002461300000000, -0.0003382300000000, -0.0033929600000000 ] - [ -0.0012979000000000, 0.0007997200000000, -0.0004347800000000 ] - [ -0.0024842800000000, 0.0047353200000000, -0.0005600800000000 ] - [ -0.0002094000000000, -0.0001080600000000, 0.0004183500000000 ] - [ -0.0009061200000000, -0.0003643000000000, 0.0019899900000000 ] - [ -0.0013652200000000, 0.0000672400000000, 0.0002277700000000 ] - [ -0.0005238400000000, 0.0004506400000000, -0.0008538700000000 ] - [ 0.0004081600000000, -0.0003024300000000, -0.0006812800000000 ] - [ -0.0070127400000000, -0.0131364900000000, -0.0025446600000000 ] - [ -0.0010817400000000, 0.0000623700000000, -0.0002132500000000 ] - [ -0.0018110100000000, 0.0001627000000000, -0.0000815700000000 ] - [ 0.0012014600000000, 0.0021279600000000, -0.0018499300000000 ] - [ 0.0020833100000000, 0.0021447100000000, -0.0009389000000000 ] - [ -0.0003459000000000, -0.0001413400000000, -0.0003256200000000 ] - [ -0.0022873700000000, 0.0008384800000000, -0.0015297500000000 ] - [ 0.0009944400000000, -0.0000188800000000, -0.0001713700000000 ] - [ -0.0030414900000000, -0.0084185000000000, 0.0071887300000000 ] - [ -0.0003094800000000, 0.0000434900000000, -0.0002465800000000 ] - [ -0.0001490400000000, -0.0003075100000000, -0.0005098900000000 ] - [ -0.0007189600000000, 0.0003443400000000, -0.0000182000000000 ] - [ -0.0005985800000000, 0.0001119300000000, 0.0001296500000000 ] - [ 0.0026902300000000, -0.0128910200000000, -0.0012473900000000 ] - [ -0.0022883900000000, -0.0007950300000000, 0.0004506500000000 ] - [ 0.0003975400000000, -0.0004579200000000, -0.0007669800000000 ] - [ 0.0066682500000000, -0.0035958100000000, 0.0015402900000000 ] - [ -0.0017686800000000, -0.0000356300000000, 0.0004362600000000 ] - [ 0.0007727700000000, 0.0005459800000000, -0.0011512300000000 ] - [ -0.0011688400000000, 0.0007057400000000, 0.0004223900000000 ] - [ -0.0015706600000000, 0.0000009300000000, 0.0003658100000000 ] - [ 0.0006846500000000, 0.0007942400000000, 0.0010514800000000 ] - [ 0.0015360900000000, -0.0015313700000000, 0.0000819200000000 ] - [ 0.0017002000000000, 0.0004311500000000, 0.0010381600000000 ] - [ 0.0003350100000000, 0.0008002300000000, 0.0012016100000000 ] - [ 0.0000594000000000, -0.0001269800000000, 0.0003204400000000 ] - [ -0.0006594400000000, -0.0001036900000000, -0.0010223800000000 ] - [ 0.0009144200000000, 0.0000691800000000, 0.0004786500000000 ] - [ 0.0009281300000000, 0.0011963200000000, -0.0011007500000000 ] - [ -0.0023941600000000, -0.0003250600000000, -0.0013676400000000 ] - [ -0.0731506000000000, -0.0602258300000000, -0.0391185100000000 ] - [ 0.0010593500000000, -0.0002484500000000, -0.0001401400000000 ] - [ 0.0019634700000000, -0.0006822600000000, 0.0000981800000000 ] - [ 0.0002640500000000, -0.0004507000000000, 0.0023312000000000 ] - [ 0.0014125100000000, 0.0000639200000000, -0.0003478500000000 ] - [ -0.0019142100000000, 0.0073247200000000, 0.0008219300000000 ] - [ 0.0003784600000000, 0.0005557700000000, 0.0011222900000000 ] - [ 0.0045952200000000, 0.0002493000000000, -0.0001500100000000 ] - [ -0.1820316100000000, -0.0034573400000000, -0.0232979600000000 ] - [ 0.0014118400000000, -0.0002923000000000, 0.0003563100000000 ] - [ 0.0022510200000000, -0.0006705000000000, 0.0018788800000000 ] - [ -0.0020164800000000, 0.0008745400000000, 0.0014412600000000 ] - [ 0.0019498700000000, 0.0002060200000000, 0.0002806500000000 ] - [ -0.0073599100000000, 0.0105396200000000, -0.0040756700000000 ] - [ -0.0016451300000000, -0.0000211100000000, 0.0005553500000000 ] - [ 0.0037739900000000, -0.0007435500000000, 0.0030798100000000 ] - [ -0.0090710300000000, -0.0066424400000000, 0.0061243200000000 ] - [ 0.0011506700000000, -0.0003010000000000, 0.0003613400000000 ] - [ 0.0033605900000000, 0.0000106000000000, -0.0004745200000000 ] - [ -0.0086786100000000, -0.0011362400000000, 0.0116179000000000 ] - [ 0.0013946500000000, 0.0004676500000000, 0.0006957200000000 ] - [ -0.0046572400000000, 0.0002575000000000, 0.0013009700000000 ] - [ -0.0030476300000000, -0.0015945900000000, 0.0018889100000000 ] - [ 0.0061341400000000, 0.0001433700000000, 0.0000653700000000 ] - [ -0.0012011700000000, 0.0029359700000000, -0.0139935100000000 ] - [ 0.0017169600000000, 0.0005954200000000, 0.0003727700000000 ] - [ 0.0027376500000000, -0.0035369300000000, 0.0011887700000000 ] - [ -0.0016508300000000, -0.0004244200000000, -0.0000934500000000 ] - [ 0.0019263000000000, -0.0008215400000000, 0.0004889300000000 ] - [ 0.0013658700000000, 0.0049409300000000, -0.0041906500000000 ] - [ -0.0011865700000000, 0.0006010700000000, -0.0000503800000000 ] - [ 0.0116332800000000, -0.0091812700000000, 0.0052161200000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012988900000000, 0.0008824400000000, -0.0006354500000000 ] - [ 0.0001416200000000, -0.0000963400000000, -0.0002231100000000 ] - [ 0.0018057300000000, -0.0004349300000000, -0.0007327600000000 ] - [ -0.0007214700000000, 0.0007161300000000, 0.0006615300000000 ] - [ 0.0001182600000000, 0.0001290400000000, -0.0002497200000000 ] - [ -0.0018801900000000, -0.0011366200000000, -0.0002301100000000 ] - [ -0.0005349600000000, -0.0008462300000000, -0.0003894600000000 ] - [ 0.0009916800000000, 0.0000555400000000, -0.0006136200000000 ] - [ -0.0003238300000000, 0.0018024800000000, -0.0003628200000000 ] - [ 0.0005079000000000, -0.0000894300000000, -0.0000405200000000 ] - [ 0.0007579000000000, -0.0005532700000000, 0.0011031900000000 ] - [ 0.0003473500000000, 0.0000483100000000, 0.0003508900000000 ] - [ 0.0005450700000000, 0.0001251400000000, 0.0000140600000000 ] - [ -0.0013023200000000, -0.0039125800000000, 0.0004346000000000 ] - [ 0.0004218900000000, 0.0001138800000000, 0.0004334600000000 ] - [ 0.0000434600000000, 0.0001764400000000, 0.0003521700000000 ] - [ -0.0002171300000000, 0.0001740100000000, -0.0000496500000000 ] - [ 0.0001654300000000, 0.0000872900000000, 0.0009674500000000 ] - [ 0.0005560000000000, -0.0000977500000000, 0.0001764800000000 ] - [ -0.0007376200000000, 0.0022115700000000, 0.0007023900000000 ] - [ 0.0000885400000000, -0.0000267600000000, 0.0007196000000000 ] - [ -0.0003341700000000, -0.0003696800000000, 0.0009855000000000 ] - [ -0.0024454300000000, -0.0036460700000000, -0.0021276500000000 ] - [ 0.0005472000000000, 0.0001075300000000, 0.0002977500000000 ] - [ 0.0000470000000000, 0.0000268300000000, 0.0002416300000000 ] - [ 0.0006018300000000, -0.0004640800000000, -0.0005026300000000 ] - [ -0.0933474800000000, -0.1377644600000000, -0.0699312600000000 ] - [ 0.0068391600000000, -0.0026877500000000, 0.0004752500000000 ] - [ 0.0006706000000000, 0.0004549400000000, -0.0004542300000000 ] - [ -0.0002982300000000, 0.0001272600000000, 0.0004608000000000 ] - [ 0.0004360600000000, -0.0007481000000000, 0.0006804400000000 ] - [ 0.0014951600000000, 0.0022776100000000, -0.0003394700000000 ] - [ -0.0008848200000000, 0.0027693700000000, 0.0022050200000000 ] - [ 0.0000375200000000, 0.0002591000000000, 0.0000522500000000 ] - [ 0.0003471000000000, -0.0002077600000000, -0.0000269100000000 ] - [ 0.0000514200000000, -0.0002139900000000, 0.0008627100000000 ] - [ 0.0000003600000000, -0.0002744800000000, 0.0000544200000000 ] - [ 0.0006218800000000, -0.0028458100000000, 0.0090118100000000 ] - [ -0.0000529100000000, 0.0000241900000000, 0.0002465500000000 ] - [ 0.0003704000000000, 0.0002812900000000, -0.0001039700000000 ] - [ -0.0003103000000000, -0.0002955500000000, -0.0002066100000000 ] - [ -0.0010188200000000, 0.0001383200000000, -0.0005041200000000 ] - [ 0.0029001100000000, -0.0006349900000000, -0.0017916600000000 ] - [ -0.0008620000000000, 0.0000493800000000, 0.0002529900000000 ] - [ 0.0003711900000000, -0.0001844700000000, 0.0001065200000000 ] - [ -0.0003273500000000, 0.0002797000000000, 0.0004487200000000 ] - [ 0.0109048600000000, 0.0089492200000000, 0.0030134200000000 ] - [ -0.0000031000000000, 0.0000939300000000, -0.0000533500000000 ] - [ 0.0005703500000000, -0.0002165700000000, -0.0000657000000000 ] - [ -0.0000968200000000, 0.0004847700000000, 0.0003632800000000 ] - [ -0.0007377900000000, -0.0007216800000000, -0.0008235100000000 ] - [ 0.0000998400000000, 0.0000794500000000, 0.0000588800000000 ] - [ -0.0002092300000000, -0.0003575800000000, -0.0004356500000000 ] - [ 0.0000170700000000, 0.0001827600000000, 0.0003642200000000 ] - [ 0.0050628700000000, 0.0045613700000000, -0.0059464300000000 ] - [ 0.0002655600000000, 0.0000568200000000, -0.0000823600000000 ] - [ -0.0003886000000000, -0.0001722800000000, 0.0001924700000000 ] - [ 0.0006049000000000, 0.0001556800000000, -0.0000828500000000 ] - [ -0.0003864400000000, -0.0000891600000000, -0.0000326700000000 ] - [ 0.0062855000000000, 0.0236648100000000, 0.0046201100000000 ] - [ 0.0012967800000000, -0.0000645700000000, 0.0002721100000000 ] - [ -0.0009558900000000, 0.0000648600000000, -0.0000617400000000 ] - [ -0.0031106100000000, 0.0075569700000000, -0.0021606300000000 ] - [ -0.0004632900000000, 0.0000693800000000, 0.0001814700000000 ] - [ -0.0010333300000000, 0.0000162300000000, -0.0000117500000000 ] - [ 0.0012041700000000, -0.0000022900000000, 0.0002055200000000 ] - [ -0.0004914700000000, -0.0000340800000000, 0.0002158500000000 ] - [ 0.0002186500000000, 0.0007818900000000, 0.0008428900000000 ] - [ -0.0001592000000000, -0.0002659100000000, 0.0000249400000000 ] - [ -0.0006103700000000, 0.0002069800000000, -0.0006770400000000 ] - [ -0.0006600700000000, -0.0004297500000000, -0.0006551900000000 ] - [ 0.0001340100000000, 0.0000984100000000, -0.0001340400000000 ] - [ -0.0001555900000000, -0.0001151300000000, -0.0006992800000000 ] - [ 0.0001128500000000, 0.0000377100000000, 0.0008123300000000 ] - [ -0.0009228800000000, -0.0003151000000000, 0.0014239900000000 ] - [ 0.0006680000000000, 0.0013224000000000, 0.0000586500000000 ] - [ 0.0659799000000000, 0.0971428100000000, 0.0557851300000000 ] - [ 0.0008178200000000, 0.0000501000000000, 0.0000049300000000 ] - [ -0.0014830700000000, -0.0001944200000000, 0.0001961900000000 ] - [ 0.0006843500000000, 0.0002155000000000, -0.0005454100000000 ] - [ 0.0006185400000000, 0.0001002200000000, 0.0000851700000000 ] - [ -0.0012694100000000, -0.0127032700000000, -0.0021287800000000 ] - [ 0.0005795900000000, 0.0000274000000000, -0.0008114100000000 ] - [ -0.0012638200000000, -0.0000496100000000, 0.0000902600000000 ] - [ 0.0049876200000000, 0.0169487900000000, 0.0041136500000000 ] - [ -0.0005715000000000, -0.0003151400000000, 0.0003320700000000 ] - [ -0.0005108500000000, 0.0001358500000000, 0.0000457800000000 ] - [ 0.0002972200000000, -0.0003766800000000, -0.0013903800000000 ] - [ -0.0005313900000000, 0.0000885200000000, 0.0004639700000000 ] - [ 0.0026719900000000, -0.0095661100000000, 0.0021120100000000 ] - [ 0.0002168700000000, -0.0003809600000000, -0.0008334400000000 ] - [ -0.0008641200000000, 0.0003788800000000, -0.0003262500000000 ] - [ 0.0041883300000000, 0.0056681400000000, -0.0017418500000000 ] - [ -0.0002841700000000, -0.0003982700000000, -0.0005167900000000 ] - [ -0.0010592400000000, 0.0003198400000000, -0.0000319800000000 ] - [ 0.0003700500000000, 0.0008384200000000, 0.0009208200000000 ] - [ -0.0003401800000000, 0.0002812100000000, -0.0006411600000000 ] - [ 0.0024366900000000, -0.0014745600000000, -0.0001711100000000 ] - [ 0.0008861400000000, -0.0013272500000000, -0.0011504700000000 ] - [ -0.0014587500000000, 0.0000128100000000, -0.0001344500000000 ] - [ -0.0018181800000000, 0.0046225700000000, 0.0018457300000000 ] - [ 0.0003821200000000, 0.0004267500000000, -0.0000741900000000 ] - [ -0.0017019500000000, -0.0019904600000000, -0.0001659800000000 ] - [ 0.0006243400000000, -0.0004763100000000, -0.0000815900000000 ] - [ 0.0004250200000000, -0.0005881100000000, -0.0000654900000000 ] - [ -0.0024472800000000, -0.0042227300000000, 0.0026938600000000 ] - [ 0.0009775100000000, -0.0000801300000000, -0.0004137500000000 ] - [ -0.0035308200000000, 0.0054999800000000, -0.0009754900000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015440200000000, -0.0010870000000000, 0.0013575800000000 ] - [ -0.0003980400000000, -0.0001138000000000, -0.0005016400000000 ] - [ -0.0015215600000000, 0.0006429900000000, 0.0000031800000000 ] - [ 0.0004549500000000, -0.0005061700000000, 0.0000592700000000 ] - [ -0.0003782700000000, 0.0000798000000000, -0.0004719100000000 ] - [ 0.0021269300000000, 0.0013471700000000, 0.0009464300000000 ] - [ 0.0002561500000000, 0.0006264200000000, 0.0011307400000000 ] - [ -0.0007208100000000, -0.0002632400000000, -0.0001138900000000 ] - [ -0.0004358600000000, -0.0017683600000000, 0.0005044300000000 ] - [ 0.0002501600000000, 0.0001117800000000, -0.0000971800000000 ] - [ -0.0015036700000000, 0.0005308800000000, -0.0012277200000000 ] - [ 0.0004068000000000, -0.0000713700000000, -0.0002130000000000 ] - [ 0.0002099500000000, -0.0001505600000000, -0.0001519600000000 ] - [ 0.0006156600000000, 0.0038928200000000, -0.0003495500000000 ] - [ 0.0003301400000000, -0.0000873600000000, -0.0002930300000000 ] - [ -0.0007885000000000, -0.0001480700000000, -0.0004803500000000 ] - [ 0.0004910000000000, -0.0001135500000000, -0.0007594400000000 ] - [ -0.0004371900000000, -0.0000272600000000, -0.0001420200000000 ] - [ -0.0002778500000000, 0.0000410300000000, 0.0006469200000000 ] - [ 0.0004587200000000, -0.0022682100000000, -0.0015286000000000 ] - [ -0.0003537100000000, -0.0000281200000000, 0.0001058400000000 ] - [ 0.0005996200000000, 0.0003136300000000, -0.0017972600000000 ] - [ 0.0022025600000000, 0.0036537900000000, 0.0013854300000000 ] - [ -0.0002698100000000, -0.0000496100000000, 0.0005170700000000 ] - [ -0.0011707000000000, -0.0008186800000000, 0.0008302400000000 ] - [ 0.0005270100000000, -0.0003294100000000, -0.0005687900000000 ] - [ 0.0898497000000000, 0.1346241200000000, 0.0665716000000000 ] - [ -0.0078011400000000, 0.0034865800000000, -0.0015381800000000 ] - [ 0.0004584500000000, 0.0003391600000000, -0.0006163400000000 ] - [ -0.0008166800000000, 0.0006647300000000, 0.0005959900000000 ] - [ 0.0006901500000000, -0.0000424400000000, 0.0003880600000000 ] - [ -0.0025839700000000, -0.0030396100000000, -0.0007254800000000 ] - [ 0.0008054800000000, -0.0021221100000000, -0.0018513100000000 ] - [ 0.0000397700000000, 0.0003666900000000, -0.0003678100000000 ] - [ -0.0004141900000000, -0.0004187200000000, -0.0002872100000000 ] - [ 0.0000240600000000, -0.0004132400000000, -0.0005479600000000 ] - [ 0.0000802500000000, -0.0003538700000000, -0.0003799100000000 ] - [ -0.0007026200000000, 0.0021904700000000, -0.0085630600000000 ] - [ 0.0001294700000000, 0.0006038800000000, 0.0000873500000000 ] - [ -0.0004408500000000, 0.0003399400000000, -0.0002102300000000 ] - [ 0.0021726700000000, 0.0002984700000000, 0.0006752000000000 ] - [ -0.0008454400000000, -0.0001422800000000, 0.0000316700000000 ] - [ -0.0010377700000000, 0.0006412900000000, 0.0013192900000000 ] - [ -0.0010016800000000, -0.0000477600000000, 0.0002146100000000 ] - [ -0.0000707000000000, 0.0001810700000000, -0.0001874300000000 ] - [ 0.0000286100000000, -0.0002828900000000, -0.0003630400000000 ] - [ -0.0107337400000000, -0.0090148400000000, -0.0030063000000000 ] - [ -0.0002907800000000, -0.0000897600000000, -0.0000265200000000 ] - [ -0.0005667900000000, 0.0002227800000000, -0.0000710200000000 ] - [ 0.0000908800000000, -0.0005003800000000, -0.0002195300000000 ] - [ 0.0007314900000000, 0.0007303100000000, 0.0009610400000000 ] - [ -0.0000961900000000, -0.0000764000000000, -0.0001950100000000 ] - [ -0.0001235000000000, 0.0003558800000000, 0.0001633200000000 ] - [ 0.0003148300000000, -0.0001880400000000, -0.0000886100000000 ] - [ -0.0054204400000000, -0.0045404000000000, 0.0062389600000000 ] - [ 0.0000723900000000, -0.0000554800000000, -0.0001936800000000 ] - [ -0.0002696800000000, 0.0001741100000000, -0.0000409000000000 ] - [ 0.0000552300000000, -0.0001593100000000, -0.0000671300000000 ] - [ -0.0002698600000000, 0.0000945800000000, -0.0001164500000000 ] - [ -0.0055371400000000, -0.0231865200000000, -0.0044135100000000 ] - [ -0.0000684000000000, -0.0001453800000000, 0.0002718400000000 ] - [ -0.0002668800000000, -0.0002769700000000, -0.0004835200000000 ] - [ 0.0042924900000000, -0.0073337900000000, 0.0016043700000000 ] - [ -0.0007550000000000, 0.0001445200000000, 0.0003645200000000 ] - [ -0.0001844300000000, 0.0001953300000000, -0.0005315900000000 ] - [ 0.0000144800000000, 0.0002157900000000, 0.0003428800000000 ] - [ -0.0007171900000000, -0.0001825500000000, 0.0003322300000000 ] - [ 0.0009084300000000, 0.0000133600000000, 0.0002277900000000 ] - [ -0.0001481900000000, 0.0002777100000000, 0.0000287300000000 ] - [ 0.0009117200000000, -0.0002109500000000, 0.0006223600000000 ] - [ 0.0003532000000000, 0.0004316800000000, 0.0005965300000000 ] - [ 0.0001702400000000, -0.0000977500000000, 0.0001860400000000 ] - [ -0.0004545300000000, 0.0001176100000000, -0.0006953400000000 ] - [ 0.0004980200000000, -0.0000382100000000, 0.0005839300000000 ] - [ 0.0003029900000000, 0.0003160200000000, -0.0000222800000000 ] - [ 0.0000047000000000, -0.0013689700000000, -0.0015304600000000 ] - [ -0.0634541700000000, -0.0944416600000000, -0.0534504600000000 ] - [ 0.0001780000000000, 0.0000750300000000, 0.0002989800000000 ] - [ 0.0004763500000000, 0.0000731500000000, 0.0001136200000000 ] - [ 0.0003209400000000, -0.0003419700000000, 0.0002367500000000 ] - [ 0.0003722500000000, -0.0002283800000000, 0.0002306800000000 ] - [ 0.0002386100000000, 0.0124943800000000, 0.0017926200000000 ] - [ 0.0004260500000000, 0.0000995600000000, 0.0004995100000000 ] - [ 0.0002412800000000, 0.0001804800000000, 0.0002100200000000 ] - [ -0.0036769500000000, -0.0171739100000000, -0.0047442100000000 ] - [ 0.0001621300000000, 0.0000723400000000, 0.0003717000000000 ] - [ 0.0009083900000000, 0.0001102400000000, 0.0006356400000000 ] - [ -0.0006962100000000, 0.0006268300000000, 0.0006811200000000 ] - [ 0.0001112800000000, 0.0001596000000000, 0.0002299600000000 ] - [ -0.0022238100000000, 0.0097954100000000, -0.0028102300000000 ] - [ -0.0006189300000000, 0.0001361700000000, 0.0001353100000000 ] - [ 0.0012608800000000, -0.0006294500000000, 0.0010273800000000 ] - [ -0.0041983400000000, -0.0062042300000000, 0.0021187300000000 ] - [ 0.0003249800000000, -0.0001533300000000, 0.0001383500000000 ] - [ 0.0010045300000000, 0.0002369300000000, -0.0003453700000000 ] - [ -0.0002939000000000, -0.0002670000000000, -0.0006097500000000 ] - [ 0.0003792800000000, 0.0002772000000000, 0.0002665500000000 ] - [ -0.0024603100000000, 0.0020110500000000, 0.0005275000000000 ] - [ -0.0008323300000000, 0.0007849400000000, 0.0015395400000000 ] - [ 0.0014015300000000, -0.0005733800000000, -0.0002413300000000 ] - [ 0.0005289500000000, -0.0035046200000000, -0.0019228800000000 ] - [ 0.0009086300000000, 0.0007297800000000, 0.0002280100000000 ] - [ 0.0003824800000000, 0.0008310100000000, 0.0003045400000000 ] - [ 0.0006852300000000, -0.0006703900000000, -0.0000797200000000 ] - [ 0.0008625300000000, -0.0005581100000000, 0.0002119300000000 ] - [ 0.0011501500000000, 0.0030411400000000, -0.0028438700000000 ] - [ 0.0003193100000000, 0.0012322400000000, 0.0002732800000000 ] - [ 0.0022115600000000, -0.0043280500000000, 0.0011168000000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004960200000000, -0.0005770000000000, 0.0005246500000000 ] - [ 0.0002366600000000, -0.0000661700000000, 0.0000819400000000 ] - [ 0.0012706900000000, -0.0000802000000000, -0.0009791200000000 ] - [ -0.0006956700000000, 0.0001951400000000, 0.0007145200000000 ] - [ 0.0001683500000000, 0.0000447000000000, 0.0000114600000000 ] - [ -0.0024191100000000, -0.0006178200000000, 0.0009953100000000 ] - [ -0.0025204500000000, -0.0020363600000000, 0.0059981600000000 ] - [ 0.0007212700000000, -0.0002109000000000, -0.0008152200000000 ] - [ -0.0004116000000000, -0.0004704700000000, -0.0022420800000000 ] - [ 0.0007371200000000, -0.0001199100000000, 0.0001594300000000 ] - [ 0.0006678300000000, -0.0003483300000000, 0.0002133400000000 ] - [ 0.0003747400000000, -0.0003772800000000, 0.0012487200000000 ] - [ 0.0005731800000000, 0.0000824900000000, 0.0000777400000000 ] - [ -0.0044523300000000, -0.0003443400000000, -0.0033333900000000 ] - [ 0.0003380800000000, 0.0003228600000000, 0.0023350000000000 ] - [ -0.0000894100000000, 0.0000821300000000, -0.0000264600000000 ] - [ 0.0001209600000000, -0.0007311800000000, 0.0012155000000000 ] - [ 0.0002283800000000, 0.0001500000000000, 0.0013214500000000 ] - [ 0.0007438700000000, 0.0001012600000000, -0.0003358700000000 ] - [ -0.0004250100000000, 0.0005580800000000, -0.0008930900000000 ] - [ 0.0001314200000000, -0.0000906600000000, 0.0010794500000000 ] - [ -0.0000657700000000, 0.0001958900000000, 0.0036263200000000 ] - [ 0.0103337400000000, -0.0045232600000000, 0.0066337000000000 ] - [ 0.0004938600000000, -0.0000495400000000, -0.0001480100000000 ] - [ -0.0007179400000000, -0.0005661600000000, 0.0003246200000000 ] - [ 0.0009349700000000, -0.0004754200000000, 0.0001234100000000 ] - [ -0.0832052800000000, -0.0689989600000000, -0.0814055200000000 ] - [ 0.0031791000000000, 0.0005470300000000, -0.0034499000000000 ] - [ 0.0007688400000000, 0.0004390300000000, -0.0001529900000000 ] - [ -0.0012664800000000, 0.0007230200000000, 0.0005709800000000 ] - [ -0.0007090500000000, -0.0003747200000000, 0.0011431700000000 ] - [ -0.0002114100000000, 0.0001582000000000, -0.0009387300000000 ] - [ -0.0000783600000000, 0.0004740700000000, -0.0005816900000000 ] - [ -0.0001968900000000, 0.0001543100000000, 0.0006183300000000 ] - [ -0.0001532600000000, -0.0003243800000000, -0.0007055800000000 ] - [ 0.0002963500000000, -0.0006371800000000, 0.0012353600000000 ] - [ -0.0001192100000000, -0.0001872200000000, 0.0004559900000000 ] - [ 0.0051910200000000, 0.0042808100000000, 0.0150345000000000 ] - [ 0.0008919300000000, 0.0011622800000000, 0.0032842000000000 ] - [ 0.0000507400000000, 0.0003492300000000, -0.0006316300000000 ] - [ 0.0013166300000000, -0.0007809200000000, -0.0006845200000000 ] - [ -0.0014059600000000, -0.0004091000000000, -0.0000132700000000 ] - [ 0.0000602100000000, -0.0001157800000000, 0.0002025000000000 ] - [ -0.0008242600000000, -0.0000435200000000, 0.0005707500000000 ] - [ 0.0003338000000000, -0.0001719000000000, 0.0002020600000000 ] - [ -0.0003652000000000, 0.0004343000000000, 0.0014722700000000 ] - [ 0.0069735800000000, 0.0082348400000000, -0.0012314800000000 ] - [ 0.0001003800000000, -0.0000775200000000, -0.0001089700000000 ] - [ 0.0002791900000000, -0.0001388800000000, -0.0004102400000000 ] - [ -0.0000099700000000, -0.0020549300000000, 0.0012012000000000 ] - [ -0.0004184100000000, -0.0032403200000000, 0.0017213300000000 ] - [ 0.0000691100000000, 0.0000234900000000, 0.0002675200000000 ] - [ 0.0000053300000000, -0.0003079800000000, -0.0003447300000000 ] - [ -0.0001449300000000, -0.0008402800000000, 0.0017704200000000 ] - [ -0.0036499000000000, -0.0044282000000000, -0.0002584200000000 ] - [ 0.0002469900000000, -0.0000620500000000, 0.0001485600000000 ] - [ -0.0004221700000000, 0.0002212400000000, 0.0009037300000000 ] - [ 0.0002629800000000, 0.0001966800000000, -0.0001209800000000 ] - [ -0.0006079100000000, 0.0001243900000000, 0.0000092900000000 ] - [ 0.0006252900000000, 0.0046833700000000, -0.0027670300000000 ] - [ 0.0007770900000000, -0.0001031800000000, 0.0003807200000000 ] - [ -0.0010867600000000, 0.0001103000000000, 0.0005931900000000 ] - [ -0.0012116600000000, 0.0019897600000000, -0.0023385200000000 ] - [ -0.0007640500000000, 0.0000096400000000, 0.0001554900000000 ] - [ -0.0014693300000000, -0.0001571600000000, 0.0011644300000000 ] - [ 0.0007469500000000, 0.0000334900000000, 0.0002922800000000 ] - [ -0.0006854400000000, -0.0000469100000000, 0.0001933000000000 ] - [ -0.0000583400000000, 0.0006035900000000, 0.0010024700000000 ] - [ -0.0007751600000000, 0.0002638600000000, 0.0011037600000000 ] - [ -0.0007664200000000, -0.0003308900000000, -0.0004111200000000 ] - [ -0.0011711800000000, -0.0008283500000000, -0.0007515900000000 ] - [ -0.0000193800000000, 0.0001045700000000, -0.0006250600000000 ] - [ -0.0000194900000000, -0.0001965600000000, -0.0012935500000000 ] - [ 0.0003016500000000, 0.0000300200000000, 0.0002752100000000 ] - [ -0.0003385000000000, -0.0001254100000000, 0.0014648500000000 ] - [ 0.0005285400000000, 0.0003422400000000, 0.0014676100000000 ] - [ 0.0415482300000000, 0.0551230100000000, 0.0522618100000000 ] - [ 0.0012101600000000, -0.0000491300000000, -0.0003468500000000 ] - [ -0.0004708600000000, -0.0001197100000000, 0.0005766600000000 ] - [ 0.0005049900000000, 0.0001249600000000, -0.0033447400000000 ] - [ 0.0015650800000000, -0.0000510200000000, -0.0004214800000000 ] - [ -0.0002218300000000, -0.0034092900000000, 0.0009896600000000 ] - [ 0.0004397200000000, -0.0002108100000000, -0.0018207700000000 ] - [ -0.0000118200000000, -0.0001960300000000, 0.0004628500000000 ] - [ 0.0201725500000000, 0.0029699300000000, 0.0203891200000000 ] - [ -0.0004592700000000, 0.0000261200000000, 0.0005414900000000 ] - [ -0.0001955000000000, 0.0003513200000000, -0.0001337900000000 ] - [ 0.0004575300000000, -0.0012396600000000, -0.0045427800000000 ] - [ -0.0007049200000000, 0.0000957000000000, 0.0005924900000000 ] - [ 0.0022189000000000, -0.0043005200000000, 0.0059217300000000 ] - [ 0.0002842800000000, 0.0002347800000000, -0.0029591200000000 ] - [ -0.0005816700000000, 0.0001412500000000, -0.0005866100000000 ] - [ 0.0044828500000000, 0.0066120900000000, -0.0101613600000000 ] - [ -0.0002671800000000, -0.0003986800000000, -0.0011471900000000 ] - [ -0.0007045500000000, 0.0003062400000000, 0.0007162900000000 ] - [ 0.0000675400000000, 0.0021686400000000, -0.0086118400000000 ] - [ -0.0003245400000000, 0.0004137800000000, -0.0013637700000000 ] - [ 0.0007274100000000, 0.0025880700000000, -0.0013077300000000 ] - [ 0.0005020200000000, 0.0013615300000000, -0.0002132800000000 ] - [ -0.0009799700000000, -0.0000597200000000, 0.0010052600000000 ] - [ 0.0022843900000000, 0.0012159400000000, 0.0001185100000000 ] - [ 0.0002917600000000, 0.0006326500000000, -0.0005000100000000 ] - [ -0.0013065000000000, -0.0003273200000000, 0.0005633900000000 ] - [ 0.0038821000000000, 0.0004330000000000, -0.0034741000000000 ] - [ 0.0001432000000000, -0.0004249300000000, -0.0006501800000000 ] - [ 0.0006098800000000, 0.0016541600000000, 0.0005892800000000 ] - [ 0.0012716800000000, 0.0010230300000000, -0.0011610100000000 ] - [ -0.0030687500000000, 0.0025515900000000, 0.0004266300000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007510700000000, 0.0003660300000000, 0.0001802600000000 ] - [ -0.0005015800000000, -0.0001480500000000, -0.0007952300000000 ] - [ -0.0009981400000000, 0.0002934900000000, 0.0002657700000000 ] - [ 0.0004216700000000, 0.0000212600000000, 0.0000051000000000 ] - [ -0.0004338800000000, 0.0001681200000000, -0.0007227100000000 ] - [ 0.0026528500000000, 0.0008258600000000, -0.0002873200000000 ] - [ 0.0022648600000000, 0.0018436000000000, -0.0053389600000000 ] - [ -0.0004525300000000, -0.0000036000000000, 0.0001004300000000 ] - [ -0.0003403700000000, 0.0004871500000000, 0.0023818600000000 ] - [ 0.0000147400000000, 0.0001381700000000, -0.0002978300000000 ] - [ -0.0014136900000000, 0.0003287500000000, -0.0003538100000000 ] - [ 0.0003726900000000, 0.0003606600000000, -0.0011166600000000 ] - [ 0.0001769200000000, -0.0001006000000000, -0.0002105600000000 ] - [ 0.0037349300000000, 0.0003296600000000, 0.0034113500000000 ] - [ 0.0004157100000000, -0.0003028700000000, -0.0021938400000000 ] - [ -0.0006586700000000, -0.0000625900000000, -0.0001078600000000 ] - [ 0.0001514500000000, 0.0007814200000000, -0.0020267600000000 ] - [ -0.0005023400000000, -0.0000929400000000, -0.0005057000000000 ] - [ -0.0004696700000000, -0.0001593400000000, 0.0011645600000000 ] - [ 0.0001463400000000, -0.0006165700000000, 0.0000783300000000 ] - [ -0.0004022500000000, 0.0000383700000000, -0.0002652300000000 ] - [ 0.0003413500000000, -0.0002554000000000, -0.0044236000000000 ] - [ -0.0107182100000000, 0.0046303700000000, -0.0074447400000000 ] - [ -0.0002158100000000, 0.0001076000000000, 0.0009647800000000 ] - [ -0.0004032500000000, -0.0002287800000000, 0.0007354700000000 ] - [ 0.0001801600000000, -0.0003183700000000, -0.0011861700000000 ] - [ 0.0824321000000000, 0.0674621900000000, 0.0806537800000000 ] - [ -0.0042409000000000, 0.0002724800000000, 0.0023638500000000 ] - [ 0.0003539700000000, 0.0003578900000000, -0.0009098300000000 ] - [ 0.0001590700000000, 0.0000684600000000, 0.0004771000000000 ] - [ 0.0018337100000000, -0.0004184700000000, -0.0000828500000000 ] - [ -0.0009206700000000, -0.0009598400000000, -0.0001243400000000 ] - [ -0.0000047400000000, 0.0001466400000000, 0.0008842100000000 ] - [ 0.0002796000000000, 0.0004693200000000, -0.0009311400000000 ] - [ 0.0000745800000000, -0.0003040900000000, 0.0003851700000000 ] - [ -0.0002149800000000, 0.0000120300000000, -0.0009202500000000 ] - [ 0.0002048900000000, -0.0004401400000000, -0.0007747000000000 ] - [ -0.0051595400000000, -0.0047811600000000, -0.0144677000000000 ] - [ -0.0008123200000000, -0.0005377100000000, -0.0029622300000000 ] - [ -0.0001299200000000, 0.0002747200000000, 0.0003208700000000 ] - [ 0.0005408400000000, 0.0007816800000000, 0.0011539700000000 ] - [ -0.0004491800000000, 0.0004072600000000, -0.0004559400000000 ] - [ 0.0018028000000000, 0.0001193800000000, -0.0006799500000000 ] - [ -0.0010342200000000, 0.0000440200000000, -0.0001012100000000 ] - [ -0.0000382000000000, 0.0001700300000000, -0.0002884300000000 ] - [ 0.0000694700000000, -0.0004266200000000, -0.0013834600000000 ] - [ -0.0067439000000000, -0.0082809500000000, 0.0013092700000000 ] - [ -0.0003929600000000, 0.0000826100000000, 0.0000244800000000 ] - [ -0.0002834200000000, 0.0001437800000000, 0.0002661200000000 ] - [ 0.0000124500000000, 0.0020589300000000, -0.0010519500000000 ] - [ 0.0004072100000000, 0.0032124000000000, -0.0015645700000000 ] - [ -0.0000602000000000, -0.0000266100000000, -0.0004122500000000 ] - [ -0.0003374600000000, 0.0003080500000000, 0.0000807800000000 ] - [ 0.0004777100000000, 0.0008417600000000, -0.0015070200000000 ] - [ 0.0033036900000000, 0.0044352900000000, 0.0005057800000000 ] - [ 0.0000858600000000, 0.0000591800000000, -0.0004105200000000 ] - [ -0.0002316200000000, -0.0002285800000000, -0.0007432700000000 ] - [ 0.0003917200000000, -0.0001922400000000, -0.0000396000000000 ] - [ -0.0000412400000000, -0.0001159700000000, -0.0001674200000000 ] - [ 0.0000062100000000, -0.0047071200000000, 0.0028912600000000 ] - [ 0.0004328100000000, -0.0001045300000000, 0.0001585600000000 ] - [ -0.0001214800000000, -0.0003128800000000, -0.0011320800000000 ] - [ 0.0024202700000000, -0.0017770600000000, 0.0018004100000000 ] - [ -0.0004463500000000, 0.0001943300000000, 0.0003840700000000 ] - [ 0.0002599500000000, 0.0003651300000000, -0.0017034300000000 ] - [ 0.0004625500000000, 0.0001713500000000, 0.0002475400000000 ] - [ -0.0005136700000000, -0.0001635200000000, 0.0003505000000000 ] - [ 0.0011765300000000, 0.0001933000000000, 0.0000614100000000 ] - [ 0.0004686100000000, -0.0002594800000000, -0.0010539200000000 ] - [ 0.0010681300000000, 0.0003310500000000, 0.0003556800000000 ] - [ 0.0008617000000000, 0.0008239600000000, 0.0006978400000000 ] - [ 0.0003208900000000, -0.0001033400000000, 0.0006778100000000 ] - [ -0.0005889000000000, 0.0001959800000000, -0.0001003500000000 ] - [ 0.0003091900000000, -0.0000301500000000, 0.0011232000000000 ] - [ -0.0002734600000000, 0.0001253700000000, -0.0000706400000000 ] - [ 0.0001557700000000, -0.0004263900000000, -0.0029400300000000 ] - [ -0.0413153000000000, -0.0536708600000000, -0.0526420500000000 ] - [ -0.0002090400000000, 0.0001758800000000, 0.0006430500000000 ] - [ -0.0005385200000000, -0.0000064500000000, -0.0002654800000000 ] - [ 0.0005011700000000, -0.0002488700000000, 0.0030424500000000 ] - [ -0.0005680500000000, -0.0000778000000000, 0.0007338300000000 ] - [ -0.0007704300000000, 0.0032968000000000, -0.0012670700000000 ] - [ 0.0005644500000000, 0.0003402200000000, 0.0015072600000000 ] - [ -0.0010057400000000, 0.0003233800000000, -0.0001613900000000 ] - [ -0.0191517800000000, -0.0032844200000000, -0.0207893000000000 ] - [ 0.0000480100000000, -0.0002784400000000, 0.0001614400000000 ] - [ 0.0005966600000000, -0.0001030700000000, 0.0008257100000000 ] - [ -0.0008601100000000, 0.0014855500000000, 0.0038331000000000 ] - [ 0.0002947500000000, 0.0001562100000000, 0.0000918200000000 ] - [ -0.0018136300000000, 0.0045373800000000, -0.0066307300000000 ] - [ -0.0006879300000000, -0.0004889300000000, 0.0022701200000000 ] - [ 0.0009806100000000, -0.0003904800000000, 0.0012893900000000 ] - [ -0.0044909200000000, -0.0071221500000000, 0.0104630000000000 ] - [ 0.0003052700000000, -0.0001569300000000, 0.0007749000000000 ] - [ 0.0006576500000000, 0.0002494500000000, -0.0010924800000000 ] - [ 0.0000042500000000, -0.0016198000000000, 0.0089739200000000 ] - [ 0.0003665700000000, 0.0001440000000000, 0.0009899100000000 ] - [ -0.0007565900000000, -0.0020148800000000, 0.0016826100000000 ] - [ -0.0004549200000000, -0.0019179200000000, 0.0005777900000000 ] - [ 0.0009360400000000, -0.0005000900000000, -0.0013804600000000 ] - [ -0.0035442200000000, -0.0000716400000000, -0.0002007900000000 ] - [ 0.0010023200000000, 0.0005206200000000, 0.0006505100000000 ] - [ 0.0000171800000000, -0.0008196300000000, -0.0004179300000000 ] - [ -0.0025983800000000, -0.0015879400000000, 0.0033238500000000 ] - [ 0.0011507200000000, -0.0007249900000000, 0.0007899200000000 ] - [ -0.0019023800000000, -0.0028298600000000, -0.0007313500000000 ] - [ 0.0000237800000000, 0.0001200000000000, 0.0010170200000000 ] - [ 0.0017711800000000, -0.0013974300000000, -0.0002680500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0154863300000000, -0.0077658100000000, -0.0046459700000000 ] - [ 0.0005251300000000, -0.0001092900000000, -0.0001755100000000 ] - [ 0.0011186700000000, 0.0004071500000000, -0.0007929600000000 ] - [ -0.0007809400000000, 0.0002076200000000, 0.0004226800000000 ] - [ 0.0007404900000000, 0.0000894500000000, -0.0000584900000000 ] - [ -0.0004787900000000, -0.0002770200000000, 0.0002610400000000 ] - [ -0.0005719200000000, -0.0000976900000000, 0.0003033900000000 ] - [ 0.0032067100000000, 0.0003801500000000, -0.0011879200000000 ] - [ 0.0006060900000000, -0.0003663200000000, 0.0020741000000000 ] - [ 0.0006765500000000, -0.0000243700000000, -0.0002897800000000 ] - [ -0.0001358700000000, -0.0000163200000000, 0.0002001200000000 ] - [ -0.0001925700000000, 0.0001693100000000, -0.0008436700000000 ] - [ 0.0007582400000000, 0.0000137900000000, -0.0003886500000000 ] - [ -0.0002739300000000, -0.0007667800000000, 0.0007262000000000 ] - [ 0.0000200400000000, 0.0000285500000000, -0.0003150600000000 ] - [ 0.0058956300000000, 0.0017174100000000, 0.0013991000000000 ] - [ -0.0035493000000000, 0.0005041000000000, -0.0027028600000000 ] - [ 0.0003873400000000, -0.0001099400000000, 0.0010810700000000 ] - [ 0.0004993300000000, 0.0000514600000000, 0.0001898300000000 ] - [ -0.0002521300000000, 0.0003292600000000, 0.0004546700000000 ] - [ 0.0006359100000000, -0.0001254700000000, 0.0020670900000000 ] - [ -0.0003384300000000, -0.0006413600000000, -0.0009727900000000 ] - [ -0.0003296700000000, -0.0001825000000000, -0.0001512200000000 ] - [ 0.0008210100000000, -0.0001039600000000, -0.0000128900000000 ] - [ 0.0031850300000000, 0.0005631700000000, 0.0010567800000000 ] - [ 0.0010707600000000, -0.0005996700000000, -0.0007192200000000 ] - [ -0.0007298200000000, -0.0009516600000000, -0.0003120900000000 ] - [ -0.0016516200000000, 0.0005335700000000, -0.0006155900000000 ] - [ 0.0012835000000000, 0.0006263600000000, -0.0009348900000000 ] - [ 0.0006029800000000, -0.0000941500000000, 0.0005751600000000 ] - [ 0.0001850900000000, -0.0002790400000000, 0.0003479300000000 ] - [ 0.0064494300000000, 0.0011526600000000, -0.0122809200000000 ] - [ -0.0764819100000000, 0.0656744000000000, 0.0698248000000000 ] - [ -0.0000250700000000, 0.0002495100000000, -0.0000117300000000 ] - [ 0.0006637200000000, -0.0000596000000000, 0.0002621600000000 ] - [ 0.0000525800000000, -0.0002703100000000, -0.0000578500000000 ] - [ -0.0000255200000000, -0.0002203100000000, 0.0001094600000000 ] - [ -0.0016175900000000, -0.0017170500000000, 0.0014596500000000 ] - [ 0.0000381800000000, 0.0002141000000000, -0.0000308800000000 ] - [ 0.0013870900000000, -0.0001213500000000, 0.0007257000000000 ] - [ 0.0013296100000000, 0.0023294400000000, 0.0000468800000000 ] - [ -0.0013886700000000, -0.0000583300000000, -0.0006875000000000 ] - [ 0.0023324900000000, -0.0014306300000000, 0.0002505900000000 ] - [ -0.0004559800000000, 0.0000716700000000, -0.0000747200000000 ] - [ 0.0005918600000000, 0.0006513600000000, 0.0005812700000000 ] - [ -0.0009527900000000, 0.0004831200000000, -0.0001362900000000 ] - [ 0.0000739300000000, -0.0004691100000000, 0.0007302900000000 ] - [ 0.0001231500000000, -0.0000564300000000, -0.0001467100000000 ] - [ 0.0008480400000000, 0.0002809600000000, -0.0000126500000000 ] - [ -0.0001030000000000, 0.0001402000000000, 0.0001319200000000 ] - [ -0.0028081600000000, -0.0043659500000000, -0.0002970600000000 ] - [ 0.0001845800000000, -0.0001630000000000, 0.0002582800000000 ] - [ 0.0005757400000000, 0.0014942600000000, -0.0001825100000000 ] - [ -0.0002033400000000, 0.0001740700000000, -0.0002274200000000 ] - [ 0.0000991500000000, -0.0023070800000000, 0.0016655700000000 ] - [ 0.0005301000000000, -0.0000259200000000, -0.0002955000000000 ] - [ -0.0001571600000000, -0.0003138700000000, -0.0003403300000000 ] - [ 0.0013485600000000, 0.0001858300000000, -0.0000032000000000 ] - [ -0.0003684500000000, 0.0000811000000000, -0.0001626300000000 ] - [ -0.0042841600000000, -0.0014656900000000, -0.0008111000000000 ] - [ 0.0018697800000000, 0.0002969700000000, 0.0001845300000000 ] - [ -0.0008126600000000, -0.0000198500000000, -0.0011264100000000 ] - [ -0.0028885800000000, -0.0005667400000000, 0.0049161200000000 ] - [ -0.0003901200000000, 0.0000716600000000, 0.0001139800000000 ] - [ -0.0007326400000000, 0.0001219400000000, -0.0005284100000000 ] - [ 0.0033699300000000, -0.0002700900000000, 0.0003920700000000 ] - [ -0.0003223300000000, -0.0001054800000000, 0.0000349000000000 ] - [ 0.0000788700000000, 0.0002638300000000, 0.0000386000000000 ] - [ -0.0006559000000000, -0.0001740000000000, -0.0002831400000000 ] - [ -0.0001919400000000, 0.0000220400000000, -0.0000415600000000 ] - [ 0.0021883000000000, -0.0002962800000000, -0.0000437600000000 ] - [ 0.0007837500000000, 0.0000377600000000, -0.0000624000000000 ] - [ -0.0010144500000000, -0.0009576300000000, 0.0001608200000000 ] - [ -0.0003925300000000, 0.0000879600000000, 0.0008685200000000 ] - [ -0.0007294900000000, 0.0007694600000000, 0.0016980800000000 ] - [ 0.0010739800000000, -0.0001589000000000, -0.0003673800000000 ] - [ 0.0019667900000000, 0.0022324200000000, -0.0006950600000000 ] - [ 0.0006596400000000, 0.0000148200000000, 0.0004036100000000 ] - [ -0.0044806300000000, 0.0004902000000000, -0.0004049500000000 ] - [ 0.0000480700000000, 0.0003307200000000, 0.0002769000000000 ] - [ 0.0007523300000000, -0.0001626100000000, 0.0002711500000000 ] - [ 0.0209184800000000, -0.0029594000000000, -0.0108098900000000 ] - [ -0.0001732100000000, 0.0002178400000000, 0.0009623600000000 ] - [ -0.0024674700000000, -0.0002307000000000, -0.0001941300000000 ] - [ 0.0014152500000000, 0.0012079200000000, -0.0017524700000000 ] - [ -0.0008614700000000, 0.0000568900000000, 0.0008667500000000 ] - [ -0.0033196500000000, -0.0016410900000000, -0.0030273600000000 ] - [ 0.0003927400000000, 0.0002298200000000, 0.0002641600000000 ] - [ -0.0007345700000000, 0.0001013800000000, 0.0006796300000000 ] - [ -0.0004496900000000, 0.0006578500000000, -0.0035531800000000 ] - [ 0.0007358300000000, -0.0016219800000000, 0.0016109800000000 ] - [ -0.0010854200000000, -0.0007036500000000, -0.0003965300000000 ] - [ 0.0006544900000000, 0.0028170400000000, 0.0001942200000000 ] - [ -0.0008787400000000, -0.0002383000000000, -0.0014386300000000 ] - [ -0.0029799300000000, 0.0003988900000000, -0.0002652800000000 ] - [ 0.0005221700000000, 0.0003013400000000, 0.0001970300000000 ] - [ -0.0006662900000000, 0.0004260900000000, -0.0009161100000000 ] - [ 0.0509231100000000, -0.0498248600000000, -0.0401097600000000 ] - [ 0.0006247900000000, -0.0005735700000000, -0.0001842900000000 ] - [ -0.0015305900000000, -0.0007003400000000, -0.0000955400000000 ] - [ -0.0014710400000000, 0.0030134800000000, 0.0000943700000000 ] - [ -0.0005472900000000, 0.0004091300000000, 0.0003823700000000 ] - [ -0.0077001900000000, -0.0072459700000000, 0.0006915400000000 ] - [ 0.0015001700000000, -0.0005969100000000, 0.0004699600000000 ] - [ -0.0003062200000000, -0.0005454700000000, 0.0003233000000000 ] - [ -0.0094792700000000, 0.0024113800000000, -0.0072121300000000 ] - [ 0.0017447600000000, 0.0004971300000000, 0.0008025700000000 ] - [ -0.0011371800000000, -0.0011401800000000, 0.0002826800000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0154899500000000, 0.0076761800000000, 0.0055338500000000 ] - [ -0.0007855600000000, -0.0000940000000000, -0.0005594600000000 ] - [ -0.0008583900000000, -0.0002031800000000, 0.0000537900000000 ] - [ 0.0005224000000000, -0.0000054300000000, 0.0003209900000000 ] - [ -0.0010044900000000, 0.0001124900000000, -0.0006758000000000 ] - [ 0.0007441900000000, 0.0004793400000000, 0.0004766700000000 ] - [ 0.0003132900000000, -0.0001040600000000, 0.0004388400000000 ] - [ -0.0029586500000000, -0.0005851500000000, 0.0004491100000000 ] - [ -0.0013569800000000, 0.0004085200000000, -0.0019611900000000 ] - [ 0.0000769100000000, 0.0000605800000000, 0.0001548800000000 ] - [ -0.0006245400000000, -0.0000149900000000, -0.0003401600000000 ] - [ 0.0009491000000000, -0.0002051800000000, 0.0009858900000000 ] - [ -0.0000015700000000, -0.0000462300000000, 0.0002546700000000 ] - [ -0.0004845700000000, 0.0007406800000000, -0.0005888100000000 ] - [ 0.0007342200000000, 0.0000062200000000, 0.0004493900000000 ] - [ -0.0065800500000000, -0.0016703900000000, -0.0015402800000000 ] - [ 0.0038406400000000, -0.0004301400000000, 0.0019148500000000 ] - [ -0.0006460500000000, 0.0001635500000000, -0.0002485600000000 ] - [ -0.0002424100000000, -0.0001023500000000, 0.0006366800000000 ] - [ 0.0000056000000000, -0.0003758800000000, -0.0012739100000000 ] - [ -0.0008939500000000, 0.0000711200000000, -0.0012278400000000 ] - [ 0.0005991400000000, 0.0005851000000000, 0.0001437500000000 ] - [ 0.0000704500000000, 0.0002390900000000, -0.0006814600000000 ] - [ -0.0005581500000000, 0.0001558600000000, 0.0008324100000000 ] - [ -0.0043274100000000, -0.0013555800000000, 0.0000228400000000 ] - [ 0.0000768600000000, -0.0001888400000000, -0.0003628600000000 ] - [ 0.0019632800000000, 0.0007283500000000, -0.0002457400000000 ] - [ 0.0005121000000000, 0.0002613600000000, -0.0004756300000000 ] - [ -0.0001516400000000, 0.0001614500000000, -0.0001501300000000 ] - [ -0.0017270700000000, 0.0008812000000000, 0.0005106400000000 ] - [ 0.0009421600000000, -0.0005094000000000, 0.0007408200000000 ] - [ -0.0075275000000000, -0.0019324100000000, 0.0110581700000000 ] - [ 0.0764188500000000, -0.0662297900000000, -0.0717230000000000 ] - [ 0.0000989800000000, 0.0003845800000000, -0.0003128800000000 ] - [ -0.0007397000000000, -0.0005794800000000, -0.0005927000000000 ] - [ 0.0000238500000000, -0.0003677900000000, 0.0003880300000000 ] - [ 0.0001002300000000, -0.0004165400000000, -0.0004296700000000 ] - [ 0.0015452600000000, 0.0010938300000000, -0.0011370100000000 ] - [ 0.0000368700000000, 0.0004225600000000, 0.0003434800000000 ] - [ -0.0014598000000000, 0.0007529900000000, -0.0010477100000000 ] - [ 0.0005257300000000, -0.0023310200000000, 0.0004152100000000 ] - [ -0.0004746800000000, 0.0000612700000000, 0.0002241500000000 ] - [ -0.0004751600000000, 0.0014382200000000, -0.0007203100000000 ] - [ -0.0014052200000000, -0.0000739900000000, 0.0005399100000000 ] - [ -0.0002919400000000, -0.0006489600000000, -0.0006633200000000 ] - [ 0.0006511000000000, -0.0004882700000000, 0.0002233100000000 ] - [ 0.0002386800000000, 0.0004516200000000, -0.0006512300000000 ] - [ -0.0004260700000000, 0.0000540800000000, 0.0000584200000000 ] - [ -0.0008487200000000, -0.0002707600000000, -0.0001201100000000 ] - [ 0.0001050300000000, -0.0001388500000000, -0.0000002800000000 ] - [ 0.0028508100000000, 0.0043236100000000, 0.0004073500000000 ] - [ -0.0001816200000000, 0.0001647800000000, -0.0003886400000000 ] - [ -0.0009135200000000, -0.0014888500000000, -0.0000976300000000 ] - [ 0.0005388000000000, -0.0001733600000000, 0.0005059100000000 ] - [ -0.0004275500000000, 0.0023202100000000, -0.0014066000000000 ] - [ -0.0001971900000000, 0.0000240300000000, 0.0000225900000000 ] - [ -0.0005098000000000, 0.0003295200000000, 0.0004766300000000 ] - [ -0.0006870200000000, -0.0001862700000000, -0.0001298600000000 ] - [ -0.0002968200000000, -0.0000851200000000, 0.0000305900000000 ] - [ 0.0049213000000000, 0.0015283300000000, 0.0009585500000000 ] - [ -0.0006515500000000, -0.0005231600000000, 0.0003706700000000 ] - [ -0.0004029600000000, -0.0002067400000000, 0.0005731500000000 ] - [ 0.0041934000000000, 0.0007583200000000, -0.0054346100000000 ] - [ -0.0008262200000000, 0.0001526200000000, 0.0004419000000000 ] - [ -0.0004895000000000, 0.0000926800000000, -0.0000197800000000 ] - [ -0.0021442300000000, 0.0004944000000000, 0.0001649800000000 ] - [ -0.0009001900000000, -0.0001172200000000, 0.0005175700000000 ] - [ 0.0010527800000000, 0.0005217300000000, 0.0010462800000000 ] - [ 0.0003505800000000, 0.0001747300000000, 0.0003388400000000 ] - [ 0.0004940700000000, -0.0000223800000000, -0.0000118100000000 ] - [ -0.0024068300000000, 0.0002041100000000, 0.0000629400000000 ] - [ -0.0004772600000000, -0.0000387200000000, 0.0001151700000000 ] - [ 0.0004032100000000, 0.0009638300000000, -0.0015613700000000 ] - [ 0.0010072500000000, -0.0000896600000000, 0.0005247600000000 ] - [ 0.0001191400000000, -0.0007702600000000, -0.0003036700000000 ] - [ -0.0004560000000000, 0.0001605100000000, -0.0010313500000000 ] - [ -0.0029408100000000, -0.0021391900000000, 0.0003916400000000 ] - [ 0.0003337700000000, 0.0001068100000000, -0.0000985900000000 ] - [ 0.0034905100000000, -0.0006122800000000, 0.0007256700000000 ] - [ 0.0009401800000000, -0.0004560100000000, -0.0005857600000000 ] - [ 0.0002392600000000, 0.0000400000000000, 0.0000473300000000 ] - [ -0.0220412000000000, 0.0027693900000000, 0.0112890800000000 ] - [ 0.0011641800000000, -0.0000937100000000, -0.0012885700000000 ] - [ 0.0014758100000000, 0.0003550400000000, 0.0005017400000000 ] - [ -0.0010246000000000, -0.0014535200000000, 0.0010727300000000 ] - [ 0.0004538200000000, -0.0003041800000000, -0.0001620400000000 ] - [ 0.0037269500000000, 0.0018817300000000, 0.0037016400000000 ] - [ -0.0008018600000000, 0.0000235500000000, -0.0009627500000000 ] - [ 0.0003275500000000, 0.0001447100000000, 0.0000064500000000 ] - [ 0.0007838800000000, -0.0004172600000000, 0.0028783700000000 ] - [ -0.0011473000000000, 0.0013722500000000, -0.0023015400000000 ] - [ 0.0014930100000000, 0.0004534700000000, 0.0010989000000000 ] - [ -0.0007170300000000, -0.0033588000000000, 0.0001990700000000 ] - [ 0.0009241700000000, -0.0003172600000000, 0.0010570500000000 ] - [ 0.0029383900000000, 0.0001577500000000, -0.0001087600000000 ] - [ -0.0004824900000000, 0.0002555600000000, 0.0001753600000000 ] - [ 0.0007129900000000, 0.0001317900000000, 0.0005294200000000 ] - [ -0.0509297700000000, 0.0516068800000000, 0.0417115700000000 ] - [ -0.0005855600000000, 0.0000177300000000, 0.0005554500000000 ] - [ 0.0014895500000000, 0.0001431100000000, -0.0002776100000000 ] - [ 0.0001669600000000, -0.0018864000000000, -0.0002347600000000 ] - [ 0.0018476900000000, 0.0007399000000000, -0.0002339500000000 ] - [ 0.0064095600000000, 0.0061048000000000, -0.0005218900000000 ] - [ -0.0002051500000000, -0.0005479700000000, -0.0006264400000000 ] - [ 0.0016042000000000, -0.0005995000000000, -0.0001842200000000 ] - [ 0.0082270100000000, -0.0035755100000000, 0.0071083400000000 ] - [ -0.0004447400000000, 0.0006445400000000, -0.0009514000000000 ] - [ -0.0001466500000000, 0.0022793600000000, -0.0001248100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0073239300000000, -0.0013492200000000, 0.0011151800000000 ] - [ -0.0004272500000000, -0.0000998300000000, -0.0004378900000000 ] - [ -0.0005758400000000, 0.0002757000000000, -0.0002043300000000 ] - [ -0.0000119500000000, -0.0001140400000000, 0.0007185500000000 ] - [ -0.0004143700000000, 0.0000660100000000, -0.0003987900000000 ] - [ -0.0009822400000000, 0.0020868000000000, -0.0001065600000000 ] - [ -0.0000917100000000, -0.0000362600000000, 0.0009582600000000 ] - [ -0.0010327900000000, -0.0003275900000000, -0.0002410600000000 ] - [ -0.0003000300000000, -0.0007410200000000, -0.0008865100000000 ] - [ 0.0002574600000000, 0.0000055300000000, 0.0001142500000000 ] - [ -0.0008278100000000, 0.0005688100000000, -0.0005402400000000 ] - [ 0.0008272500000000, -0.0006930700000000, 0.0016880400000000 ] - [ 0.0002175200000000, -0.0000271200000000, 0.0001517000000000 ] - [ 0.0000103400000000, 0.0009023700000000, -0.0006759100000000 ] - [ 0.0005856000000000, 0.0002365000000000, 0.0008283900000000 ] - [ -0.0002468200000000, -0.0009029000000000, -0.0009936000000000 ] - [ 0.0001159700000000, -0.0032953900000000, 0.0070451300000000 ] - [ -0.0005120400000000, 0.0003673700000000, -0.0000605200000000 ] - [ -0.0000004800000000, -0.0000661000000000, 0.0005566400000000 ] - [ -0.0002682900000000, -0.0005048700000000, -0.0006186700000000 ] - [ -0.0003514800000000, -0.0003080400000000, 0.0000129800000000 ] - [ 0.0004003200000000, 0.0026228900000000, 0.0016593000000000 ] - [ 0.0002563000000000, 0.0002674600000000, -0.0000314500000000 ] - [ -0.0000687400000000, 0.0000799300000000, 0.0005811400000000 ] - [ -0.0020377200000000, -0.0009234400000000, 0.0000967500000000 ] - [ 0.0002794900000000, -0.0002540300000000, -0.0003735500000000 ] - [ 0.0022791200000000, 0.0023418200000000, -0.0001111400000000 ] - [ -0.0024171500000000, 0.0023100000000000, -0.0007669200000000 ] - [ 0.0001345100000000, 0.0002641700000000, -0.0002849300000000 ] - [ -0.0010715300000000, 0.0006842600000000, 0.0003223800000000 ] - [ 0.0006330600000000, -0.0003979600000000, 0.0007939500000000 ] - [ -0.0050770400000000, -0.0060085000000000, 0.0023071800000000 ] - [ 0.0671660800000000, -0.1279047900000000, -0.0922361500000000 ] - [ 0.0001073900000000, 0.0003922700000000, -0.0001467100000000 ] - [ -0.0003020100000000, -0.0004197000000000, -0.0004442000000000 ] - [ 0.0000873300000000, -0.0004317900000000, 0.0006423700000000 ] - [ 0.0001408600000000, -0.0003771000000000, -0.0001074000000000 ] - [ 0.0013692400000000, 0.0076077700000000, -0.0036437600000000 ] - [ 0.0001482700000000, 0.0005103800000000, 0.0006743100000000 ] - [ -0.0004817900000000, 0.0004634800000000, -0.0006457400000000 ] - [ 0.0012992700000000, -0.0001291100000000, -0.0004203100000000 ] - [ -0.0007998300000000, -0.0000835500000000, 0.0002422500000000 ] - [ 0.0002789800000000, 0.0005135600000000, -0.0004539300000000 ] - [ -0.0011256200000000, -0.0000685400000000, 0.0003592000000000 ] - [ 0.0003182600000000, 0.0000946400000000, -0.0002847000000000 ] - [ 0.0001528000000000, -0.0004047100000000, -0.0007112600000000 ] - [ 0.0003052400000000, 0.0005343000000000, -0.0002812400000000 ] - [ -0.0002066100000000, -0.0000137400000000, 0.0000633700000000 ] - [ -0.0002933700000000, -0.0000098400000000, -0.0001532600000000 ] - [ 0.0000891000000000, -0.0002010200000000, 0.0002563200000000 ] - [ -0.0049600000000000, 0.0241794000000000, 0.0062203200000000 ] - [ -0.0000832400000000, -0.0000619600000000, -0.0001974800000000 ] - [ -0.0002874700000000, 0.0000122400000000, -0.0002967800000000 ] - [ 0.0002764300000000, -0.0003035000000000, 0.0004533800000000 ] - [ -0.0010667200000000, 0.0010104000000000, -0.0013093000000000 ] - [ 0.0000207600000000, -0.0000243200000000, 0.0000017700000000 ] - [ -0.0005715400000000, 0.0002728500000000, 0.0004745900000000 ] - [ -0.0000508500000000, -0.0001911400000000, -0.0001459600000000 ] - [ -0.0003081400000000, 0.0000386000000000, -0.0000116900000000 ] - [ 0.0004016900000000, 0.0106682600000000, 0.0119463500000000 ] - [ 0.0001189200000000, -0.0001289200000000, 0.0002280700000000 ] - [ -0.0012546300000000, -0.0003841200000000, 0.0005864500000000 ] - [ -0.0008061000000000, -0.0024494400000000, -0.0047742500000000 ] - [ -0.0006797000000000, 0.0001386600000000, 0.0003941900000000 ] - [ -0.0008062100000000, 0.0002003400000000, 0.0000619800000000 ] - [ -0.0000037800000000, 0.0002042000000000, 0.0002542300000000 ] - [ -0.0006583700000000, -0.0001526400000000, 0.0004255100000000 ] - [ 0.0008362100000000, 0.0004706600000000, 0.0009554400000000 ] - [ -0.0003320700000000, 0.0000872600000000, 0.0000422400000000 ] - [ 0.0002244000000000, -0.0000408800000000, -0.0001051700000000 ] - [ -0.0006663900000000, 0.0012968000000000, 0.0002660500000000 ] - [ -0.0005185700000000, -0.0002622000000000, -0.0004574500000000 ] - [ -0.0004281600000000, 0.0003531000000000, -0.0005456500000000 ] - [ 0.0005767100000000, -0.0000717200000000, 0.0006230000000000 ] - [ 0.0002453400000000, -0.0000975200000000, 0.0001192200000000 ] - [ 0.0001464600000000, -0.0001399300000000, -0.0008970900000000 ] - [ 0.0018343100000000, -0.0111574300000000, 0.0024902600000000 ] - [ 0.0003382500000000, 0.0000838800000000, -0.0001399900000000 ] - [ 0.0006694800000000, -0.0000315100000000, 0.0005935100000000 ] - [ 0.0008795400000000, -0.0003716300000000, -0.0008002400000000 ] - [ 0.0004661200000000, -0.0001284700000000, -0.0000690700000000 ] - [ -0.0031024400000000, 0.0202740700000000, 0.0029383400000000 ] - [ 0.0011979500000000, -0.0002074400000000, -0.0011698100000000 ] - [ 0.0001403700000000, 0.0002037600000000, 0.0004598500000000 ] - [ -0.0019897600000000, -0.0018163300000000, 0.0003380000000000 ] - [ -0.0000085800000000, -0.0001382800000000, 0.0000433900000000 ] - [ 0.0004259200000000, 0.0005352400000000, 0.0007522200000000 ] - [ -0.0001508500000000, -0.0012448400000000, -0.0013403200000000 ] - [ -0.0000359800000000, 0.0001660100000000, 0.0000710800000000 ] - [ 0.0012395800000000, 0.0008405200000000, 0.0003259100000000 ] - [ 0.0000880000000000, 0.0043019700000000, -0.0031335900000000 ] - [ 0.0006710100000000, -0.0008183500000000, 0.0008450700000000 ] - [ 0.0016611600000000, -0.0132261400000000, 0.0004192700000000 ] - [ 0.0002489300000000, -0.0001145600000000, 0.0001118800000000 ] - [ 0.0008673900000000, 0.0001864600000000, -0.0000404600000000 ] - [ -0.0004162400000000, 0.0001292500000000, -0.0008319600000000 ] - [ 0.0003107100000000, 0.0002283000000000, 0.0002518700000000 ] - [ -0.0529048000000000, 0.0908084700000000, 0.0637821700000000 ] - [ -0.0003434500000000, 0.0002424400000000, -0.0002719500000000 ] - [ 0.0006204200000000, -0.0002356600000000, -0.0001167700000000 ] - [ 0.0004181900000000, -0.0009584600000000, 0.0009753400000000 ] - [ 0.0011540700000000, 0.0007821900000000, -0.0002115800000000 ] - [ 0.0005279300000000, 0.0020802200000000, 0.0024558600000000 ] - [ 0.0005497800000000, -0.0006391700000000, -0.0011191000000000 ] - [ 0.0010650700000000, -0.0005969500000000, -0.0001452300000000 ] - [ 0.0031468700000000, -0.0009297600000000, 0.0039770500000000 ] - [ 0.0003724800000000, 0.0011464700000000, -0.0014153900000000 ] - [ 0.0004822900000000, -0.0011214400000000, 0.0007354900000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0075278000000000, 0.0010881100000000, -0.0003945700000000 ] - [ 0.0001560900000000, -0.0001138400000000, -0.0002719800000000 ] - [ 0.0008473000000000, -0.0000650300000000, -0.0005036500000000 ] - [ -0.0002680700000000, 0.0003322500000000, 0.0000047400000000 ] - [ 0.0001482200000000, 0.0001470800000000, -0.0003077700000000 ] - [ 0.0012104900000000, -0.0018629400000000, 0.0008056200000000 ] - [ -0.0001667500000000, -0.0001771900000000, -0.0002499400000000 ] - [ 0.0012901000000000, 0.0001073100000000, -0.0004689800000000 ] - [ -0.0004399300000000, 0.0007449300000000, 0.0010095400000000 ] - [ 0.0004894600000000, 0.0000108100000000, -0.0002452200000000 ] - [ 0.0000829800000000, -0.0005902400000000, 0.0003974600000000 ] - [ -0.0000756500000000, 0.0006753300000000, -0.0015403800000000 ] - [ 0.0005287200000000, 0.0000080200000000, -0.0002835100000000 ] - [ -0.0007607600000000, -0.0009247400000000, 0.0008114600000000 ] - [ 0.0001675600000000, -0.0002158600000000, -0.0006722900000000 ] - [ -0.0005200400000000, 0.0009109200000000, 0.0008442700000000 ] - [ 0.0001696800000000, 0.0033455600000000, -0.0077115300000000 ] - [ 0.0002373600000000, -0.0003087600000000, 0.0008802000000000 ] - [ 0.0002750900000000, 0.0000063900000000, 0.0002676400000000 ] - [ -0.0000029800000000, 0.0004484500000000, -0.0001925400000000 ] - [ 0.0000781200000000, 0.0002552600000000, 0.0007965500000000 ] - [ -0.0001208600000000, -0.0026546800000000, -0.0024359000000000 ] - [ -0.0005359100000000, -0.0002122600000000, -0.0007793500000000 ] - [ 0.0003406500000000, -0.0000252500000000, 0.0002374300000000 ] - [ 0.0009131400000000, 0.0001249500000000, 0.0009608000000000 ] - [ 0.0008420800000000, -0.0005428700000000, -0.0006836900000000 ] - [ -0.0010847900000000, -0.0025504600000000, -0.0004390900000000 ] - [ 0.0013076900000000, -0.0015170800000000, -0.0002995800000000 ] - [ 0.0009874100000000, 0.0005283600000000, -0.0007703900000000 ] - [ -0.0000562300000000, 0.0001087500000000, 0.0007315000000000 ] - [ 0.0004841600000000, -0.0003938300000000, 0.0002658200000000 ] - [ 0.0038864700000000, 0.0052305800000000, -0.0033189700000000 ] - [ -0.0647621600000000, 0.1260588000000000, 0.0880706700000000 ] - [ -0.0000224000000000, 0.0002316600000000, -0.0001687800000000 ] - [ 0.0002145500000000, -0.0002074700000000, 0.0001228900000000 ] - [ -0.0000007600000000, -0.0001966100000000, -0.0003205000000000 ] - [ -0.0000571400000000, -0.0002453300000000, -0.0002029300000000 ] - [ -0.0014447200000000, -0.0082253200000000, 0.0039353600000000 ] - [ -0.0000677300000000, 0.0001110800000000, -0.0003576800000000 ] - [ 0.0003937600000000, 0.0001655000000000, 0.0003246000000000 ] - [ 0.0005619000000000, 0.0001181400000000, 0.0008838300000000 ] - [ -0.0010573100000000, 0.0000784500000000, -0.0007085400000000 ] - [ 0.0015782300000000, -0.0005082200000000, -0.0000170500000000 ] - [ -0.0007364800000000, 0.0000705200000000, 0.0001132100000000 ] - [ -0.0000215900000000, -0.0001010000000000, 0.0001934500000000 ] - [ -0.0004470800000000, 0.0004117400000000, 0.0008015200000000 ] - [ -0.0000024200000000, -0.0005448900000000, 0.0003635100000000 ] - [ -0.0000868600000000, 0.0000172400000000, -0.0001497300000000 ] - [ 0.0002802800000000, 0.0000103000000000, 0.0000015800000000 ] - [ -0.0000818400000000, 0.0002114100000000, -0.0001066200000000 ] - [ 0.0049009800000000, -0.0237082200000000, -0.0059652000000000 ] - [ 0.0000922700000000, 0.0000582400000000, 0.0000520500000000 ] - [ -0.0000473000000000, -0.0000169900000000, 0.0000236300000000 ] - [ 0.0000583800000000, 0.0003005600000000, -0.0001796800000000 ] - [ 0.0007238700000000, -0.0010124000000000, 0.0015631600000000 ] - [ 0.0003102100000000, 0.0000273100000000, -0.0002626800000000 ] - [ -0.0000825300000000, -0.0002762500000000, -0.0003047700000000 ] - [ 0.0006977200000000, 0.0001893700000000, -0.0000212000000000 ] - [ -0.0003392500000000, -0.0000417900000000, -0.0001513900000000 ] - [ 0.0001950500000000, -0.0106891500000000, -0.0119267300000000 ] - [ 0.0010881400000000, -0.0000751900000000, 0.0003077500000000 ] - [ 0.0000430000000000, 0.0001861800000000, -0.0011157300000000 ] - [ 0.0020793000000000, 0.0025926900000000, 0.0042817700000000 ] - [ -0.0005238500000000, 0.0000666100000000, 0.0001450600000000 ] - [ -0.0004086300000000, 0.0000034300000000, -0.0005913400000000 ] - [ 0.0011990800000000, -0.0000012100000000, 0.0002824300000000 ] - [ -0.0005426700000000, -0.0000505100000000, 0.0001135400000000 ] - [ 0.0002906300000000, 0.0003298000000000, 0.0001112400000000 ] - [ 0.0000275700000000, -0.0000902300000000, 0.0000115500000000 ] - [ 0.0000783500000000, 0.0000414300000000, 0.0000506500000000 ] - [ 0.0004402200000000, -0.0013486000000000, -0.0002628700000000 ] - [ 0.0008161600000000, 0.0002620700000000, 0.0005043300000000 ] - [ -0.0001797500000000, -0.0003557400000000, -0.0008499700000000 ] - [ 0.0000345700000000, 0.0000723400000000, 0.0007725200000000 ] - [ -0.0008530300000000, 0.0000906500000000, 0.0012707600000000 ] - [ 0.0004665900000000, 0.0001472100000000, -0.0005038300000000 ] - [ -0.0028334500000000, 0.0112665500000000, -0.0027446000000000 ] - [ 0.0006673000000000, 0.0000460300000000, 0.0004307200000000 ] - [ -0.0016733400000000, -0.0001002100000000, -0.0002795900000000 ] - [ 0.0001318400000000, 0.0002472000000000, 0.0004963500000000 ] - [ 0.0005380700000000, -0.0000001000000000, 0.0003735400000000 ] - [ 0.0020973700000000, -0.0204222700000000, -0.0023478400000000 ] - [ -0.0001877800000000, 0.0003348700000000, 0.0008512600000000 ] - [ -0.0011446300000000, -0.0000788300000000, -0.0001608800000000 ] - [ 0.0023983800000000, 0.0015778600000000, -0.0010097700000000 ] - [ -0.0003989200000000, -0.0001146600000000, 0.0006546300000000 ] - [ -0.0000181200000000, -0.0002752100000000, -0.0000516200000000 ] - [ -0.0002510300000000, 0.0014811500000000, 0.0006088800000000 ] - [ -0.0003716200000000, 0.0000820000000000, 0.0006153500000000 ] - [ -0.0009090000000000, -0.0005792800000000, -0.0010298000000000 ] - [ -0.0004856300000000, -0.0045362900000000, 0.0024259500000000 ] - [ -0.0002720000000000, 0.0005697300000000, -0.0001383900000000 ] - [ -0.0016707700000000, 0.0126023900000000, -0.0000697200000000 ] - [ -0.0002076200000000, -0.0004429500000000, -0.0004843400000000 ] - [ -0.0008966300000000, 0.0003705200000000, -0.0003313200000000 ] - [ 0.0004586600000000, 0.0004248200000000, 0.0011990600000000 ] - [ -0.0002678100000000, 0.0003267900000000, -0.0006297100000000 ] - [ 0.0504884300000000, -0.0880529100000000, -0.0601035800000000 ] - [ 0.0003846500000000, -0.0008027500000000, 0.0006264200000000 ] - [ -0.0006596200000000, -0.0003181400000000, -0.0002507200000000 ] - [ -0.0016874000000000, 0.0021228000000000, -0.0011044900000000 ] - [ 0.0001355500000000, 0.0003764600000000, 0.0003633100000000 ] - [ -0.0017826200000000, -0.0031695900000000, -0.0022850500000000 ] - [ 0.0007399300000000, -0.0005161300000000, 0.0009537400000000 ] - [ 0.0002291900000000, -0.0005562100000000, 0.0002866800000000 ] - [ -0.0044374700000000, -0.0002136500000000, -0.0041239200000000 ] - [ 0.0009202900000000, -0.0000014500000000, 0.0012549200000000 ] - [ -0.0017781400000000, 0.0022758900000000, -0.0005730900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0177472400000000, 0.0056921200000000, -0.0036289500000000 ] - [ -0.0001910500000000, -0.0000959100000000, -0.0002159200000000 ] - [ -0.0012662600000000, 0.0000698500000000, -0.0003215000000000 ] - [ -0.0009693500000000, 0.0004830400000000, 0.0031678000000000 ] - [ -0.0001797000000000, 0.0000445900000000, -0.0001617800000000 ] - [ -0.0013698700000000, 0.0007899000000000, -0.0009607700000000 ] - [ -0.0005346500000000, -0.0003505200000000, 0.0020336300000000 ] - [ -0.0038606000000000, -0.0009526600000000, -0.0002602600000000 ] - [ 0.0019478400000000, -0.0005775400000000, -0.0037476300000000 ] - [ 0.0001526400000000, -0.0000845100000000, 0.0006941700000000 ] - [ -0.0007465900000000, -0.0004950600000000, -0.0021096200000000 ] - [ 0.0017966200000000, -0.0017970600000000, 0.0063695000000000 ] - [ 0.0000891300000000, 0.0000856800000000, 0.0008973800000000 ] - [ 0.0002941500000000, 0.0005130400000000, -0.0015416500000000 ] - [ 0.0007831400000000, -0.0000941000000000, 0.0019372400000000 ] - [ -0.0009852400000000, 0.0000817500000000, -0.0048838200000000 ] - [ -0.0024828700000000, 0.0036375600000000, 0.0269534600000000 ] - [ 0.0003051200000000, -0.0003916200000000, 0.0000038900000000 ] - [ -0.0000277700000000, -0.0002351900000000, 0.0009302100000000 ] - [ 0.0018609100000000, 0.0009868800000000, 0.0025236600000000 ] - [ 0.0006795100000000, 0.0003541500000000, -0.0003814600000000 ] - [ 0.0000011800000000, 0.0006797100000000, -0.0004210600000000 ] - [ 0.0002705200000000, -0.0002232400000000, 0.0008435500000000 ] - [ -0.0003023200000000, 0.0002925500000000, 0.0012127600000000 ] - [ -0.0031345900000000, -0.0010008800000000, -0.0009740600000000 ] - [ -0.0001638400000000, -0.0001273900000000, -0.0000751300000000 ] - [ 0.0023270200000000, 0.0019121300000000, -0.0010024400000000 ] - [ -0.0027423300000000, 0.0024349500000000, -0.0018033100000000 ] - [ -0.0005639600000000, 0.0002232300000000, 0.0001875200000000 ] - [ -0.0011796600000000, 0.0005995200000000, -0.0001200000000000 ] - [ 0.0006947200000000, -0.0006315200000000, 0.0015257500000000 ] - [ -0.0168157900000000, -0.0041159400000000, 0.0092469600000000 ] - [ 0.0711504400000000, -0.0909471400000000, -0.3018972400000000 ] - [ 0.0001899800000000, 0.0003052800000000, 0.0006026400000000 ] - [ -0.0004628400000000, -0.0005968300000000, -0.0010526000000000 ] - [ 0.0002559200000000, -0.0007976500000000, 0.0028519500000000 ] - [ 0.0003048700000000, -0.0002646500000000, 0.0007335400000000 ] - [ 0.0012586500000000, 0.0034721500000000, -0.0064360500000000 ] - [ 0.0002324100000000, 0.0008292500000000, 0.0019512900000000 ] - [ -0.0009243000000000, 0.0007972800000000, -0.0016227600000000 ] - [ -0.0004915100000000, -0.0028876200000000, -0.0009407300000000 ] - [ -0.0003420700000000, -0.0000373500000000, 0.0013981000000000 ] - [ 0.0003152800000000, 0.0013181800000000, -0.0018494600000000 ] - [ -0.0014190900000000, -0.0001541100000000, 0.0007174100000000 ] - [ 0.0005779000000000, 0.0000279200000000, -0.0011317800000000 ] - [ -0.0003521900000000, -0.0039408000000000, 0.0030087800000000 ] - [ 0.0025020500000000, -0.0020104700000000, -0.0003590300000000 ] - [ -0.0001772200000000, 0.0000811500000000, 0.0004856800000000 ] - [ -0.0006052400000000, -0.0003981600000000, -0.0002382600000000 ] - [ -0.0000321300000000, 0.0002927900000000, 0.0011295900000000 ] - [ -0.0017043200000000, 0.0138354400000000, -0.0018193100000000 ] - [ 0.0002208900000000, -0.0001074600000000, 0.0000732000000000 ] - [ -0.0011717000000000, -0.0003301000000000, -0.0019208900000000 ] - [ 0.0005050000000000, -0.0007909400000000, 0.0029105300000000 ] - [ 0.0004469200000000, 0.0002837900000000, -0.0042256800000000 ] - [ -0.0001036100000000, -0.0000069000000000, 0.0005633800000000 ] - [ -0.0011275900000000, 0.0007602600000000, 0.0011382600000000 ] - [ -0.0001141000000000, -0.0002482200000000, -0.0004639500000000 ] - [ -0.0002851100000000, 0.0000108400000000, 0.0004041000000000 ] - [ 0.0005655100000000, 0.0180292600000000, 0.0087034400000000 ] - [ 0.0003325900000000, -0.0001567400000000, -0.0002072700000000 ] - [ -0.0041616900000000, -0.0000249100000000, 0.0028477900000000 ] - [ 0.0152222600000000, -0.0085763600000000, 0.0143406700000000 ] - [ -0.0006183200000000, 0.0003243600000000, 0.0008898500000000 ] - [ -0.0017760200000000, -0.0006013900000000, 0.0008017600000000 ] - [ -0.0000600100000000, 0.0002354000000000, -0.0002781900000000 ] - [ -0.0005801100000000, -0.0003103500000000, 0.0010410200000000 ] - [ 0.0011775900000000, 0.0007926200000000, 0.0024319400000000 ] - [ -0.0006563100000000, -0.0001630700000000, 0.0001987700000000 ] - [ -0.0000098500000000, 0.0000577500000000, -0.0006363800000000 ] - [ -0.0007403400000000, 0.0002726300000000, 0.0028912100000000 ] - [ -0.0015602500000000, -0.0011748000000000, -0.0009406200000000 ] - [ 0.0008962200000000, 0.0008906500000000, -0.0008304600000000 ] - [ 0.0007046900000000, -0.0001160500000000, 0.0007491800000000 ] - [ 0.0009096500000000, -0.0010219700000000, -0.0009597100000000 ] - [ 0.0008424800000000, 0.0010319300000000, -0.0026244000000000 ] - [ 0.0024961100000000, -0.0126528000000000, 0.0092609000000000 ] - [ 0.0001046400000000, 0.0001749100000000, -0.0015713600000000 ] - [ 0.0011585700000000, -0.0001850300000000, 0.0019279800000000 ] - [ 0.0017175100000000, -0.0004457500000000, -0.0022908700000000 ] - [ 0.0003375000000000, -0.0001533200000000, -0.0011943900000000 ] - [ -0.0135457800000000, 0.0034171500000000, 0.1668194900000000 ] - [ 0.0031163700000000, -0.0015106500000000, -0.0038929400000000 ] - [ 0.0002188200000000, 0.0002285000000000, 0.0013842800000000 ] - [ -0.0028803200000000, 0.0006419300000000, 0.0015185200000000 ] - [ -0.0000122700000000, -0.0004542000000000, -0.0011487700000000 ] - [ -0.0001116400000000, -0.0000745000000000, 0.0032065300000000 ] - [ 0.0006508400000000, 0.0024227800000000, -0.0035151900000000 ] - [ -0.0000260900000000, 0.0002342000000000, -0.0008601200000000 ] - [ -0.0156470600000000, 0.0015778400000000, 0.0009370200000000 ] - [ 0.0029114200000000, 0.0101425200000000, -0.0139322100000000 ] - [ 0.0002029000000000, 0.0001915900000000, 0.0025622400000000 ] - [ 0.0012563100000000, -0.0076706000000000, 0.0018635900000000 ] - [ -0.0004599100000000, -0.0003172700000000, -0.0007413500000000 ] - [ 0.0025497000000000, 0.0001551600000000, 0.0001924400000000 ] - [ -0.0000505800000000, -0.0003308300000000, -0.0026488100000000 ] - [ -0.0002412800000000, 0.0005212300000000, -0.0005021000000000 ] - [ -0.0405969700000000, 0.0607731200000000, 0.0750569100000000 ] - [ -0.0000407400000000, -0.0000788000000000, -0.0046943600000000 ] - [ 0.0011418600000000, 0.0002473600000000, -0.0000732400000000 ] - [ -0.0001672400000000, -0.0002074900000000, 0.0031980300000000 ] - [ 0.0015970700000000, 0.0009409800000000, -0.0012137800000000 ] - [ 0.0094721300000000, 0.0075423900000000, 0.0079315900000000 ] - [ 0.0000363000000000, -0.0000545700000000, -0.0035002000000000 ] - [ 0.0013724800000000, -0.0006191600000000, -0.0009955700000000 ] - [ 0.0055793600000000, -0.0023876100000000, 0.0115841600000000 ] - [ 0.0004655000000000, 0.0012530800000000, -0.0060407000000000 ] - [ 0.0023202900000000, 0.0009854200000000, 0.0030248400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0180285500000000, -0.0059112100000000, 0.0042795000000000 ] - [ -0.0000730200000000, -0.0001142900000000, -0.0005000500000000 ] - [ 0.0015362000000000, 0.0001385200000000, -0.0003893600000000 ] - [ 0.0006981900000000, -0.0002712200000000, -0.0024548700000000 ] - [ -0.0000835000000000, 0.0001683800000000, -0.0005578500000000 ] - [ 0.0016507500000000, -0.0005867100000000, 0.0016828300000000 ] - [ 0.0002766500000000, 0.0001402400000000, -0.0013287900000000 ] - [ 0.0041514900000000, 0.0007442800000000, -0.0004590900000000 ] - [ -0.0027117500000000, 0.0005984500000000, 0.0039189600000000 ] - [ 0.0005990100000000, 0.0001091100000000, -0.0008376400000000 ] - [ -0.0000030300000000, 0.0004737700000000, 0.0019807100000000 ] - [ -0.0010403800000000, 0.0017809900000000, -0.0062328900000000 ] - [ 0.0006613100000000, -0.0001061400000000, -0.0010335800000000 ] - [ -0.0010494900000000, -0.0005370000000000, 0.0016923800000000 ] - [ -0.0000349500000000, 0.0001153100000000, -0.0018069600000000 ] - [ 0.0002070000000000, -0.0000679500000000, 0.0047679700000000 ] - [ 0.0027651700000000, -0.0034233100000000, -0.0273843100000000 ] - [ -0.0005830200000000, 0.0004505900000000, 0.0008142600000000 ] - [ 0.0003016300000000, 0.0001788100000000, -0.0001086300000000 ] - [ -0.0021525500000000, -0.0010529600000000, -0.0033555900000000 ] - [ -0.0009536300000000, -0.0004083100000000, 0.0011914200000000 ] - [ 0.0002728700000000, -0.0007605700000000, -0.0004250400000000 ] - [ -0.0005506700000000, 0.0002800900000000, -0.0016630700000000 ] - [ 0.0005809900000000, -0.0002359800000000, -0.0003979200000000 ] - [ 0.0020323900000000, 0.0002104700000000, 0.0020499600000000 ] - [ 0.0012885500000000, -0.0006679900000000, -0.0009946100000000 ] - [ -0.0011272700000000, -0.0021414400000000, 0.0004713700000000 ] - [ 0.0016367900000000, -0.0016590700000000, 0.0007502600000000 ] - [ 0.0016911900000000, 0.0005750200000000, -0.0012616500000000 ] - [ 0.0000576200000000, 0.0001958000000000, 0.0011895600000000 ] - [ 0.0004208500000000, -0.0001581300000000, -0.0004636300000000 ] - [ 0.0160289000000000, 0.0033755800000000, -0.0105254200000000 ] - [ -0.0704441500000000, 0.0893606500000000, 0.3123455100000000 ] - [ -0.0001069800000000, 0.0003235700000000, -0.0009281700000000 ] - [ 0.0003839000000000, -0.0000289100000000, 0.0007494500000000 ] - [ -0.0001758700000000, 0.0001705100000000, -0.0025481800000000 ] - [ -0.0002225200000000, -0.0003618200000000, -0.0010461900000000 ] - [ -0.0013477600000000, -0.0041110900000000, 0.0067934600000000 ] - [ -0.0001550500000000, -0.0002070200000000, -0.0016473400000000 ] - [ 0.0008504500000000, -0.0001757400000000, 0.0013187800000000 ] - [ 0.0023529100000000, 0.0029045100000000, 0.0014222600000000 ] - [ -0.0015196700000000, 0.0000303500000000, -0.0018725700000000 ] - [ 0.0015503400000000, -0.0013301100000000, 0.0013861100000000 ] - [ -0.0004405700000000, 0.0001529200000000, -0.0002533200000000 ] - [ -0.0002828200000000, -0.0000303400000000, 0.0010463200000000 ] - [ 0.0000554000000000, 0.0039235100000000, -0.0029192700000000 ] - [ -0.0022299900000000, 0.0020277000000000, 0.0004467300000000 ] - [ -0.0001192300000000, -0.0000801500000000, -0.0005739000000000 ] - [ 0.0006012600000000, 0.0003999600000000, 0.0000979100000000 ] - [ 0.0000383400000000, -0.0002904600000000, -0.0009890500000000 ] - [ 0.0017313900000000, -0.0139853400000000, 0.0018807000000000 ] - [ -0.0002135000000000, 0.0000997800000000, -0.0002160700000000 ] - [ 0.0008394100000000, 0.0003266500000000, 0.0016606900000000 ] - [ -0.0001708900000000, 0.0007818600000000, -0.0026458200000000 ] - [ -0.0007763800000000, -0.0002923500000000, 0.0045242100000000 ] - [ 0.0004410800000000, 0.0000039000000000, -0.0008395400000000 ] - [ 0.0004718700000000, -0.0007604100000000, -0.0009849200000000 ] - [ 0.0007734400000000, 0.0002468600000000, 0.0003048800000000 ] - [ -0.0003712700000000, -0.0000157600000000, -0.0005663600000000 ] - [ 0.0000073900000000, -0.0183942400000000, -0.0087835300000000 ] - [ 0.0008841700000000, -0.0000500900000000, 0.0007483000000000 ] - [ 0.0029398700000000, -0.0001827400000000, -0.0033953500000000 ] - [ -0.0142359700000000, 0.0089981700000000, -0.0151633300000000 ] - [ -0.0005882600000000, -0.0001151800000000, -0.0003488000000000 ] - [ 0.0005689600000000, 0.0008088100000000, -0.0013498000000000 ] - [ 0.0012682100000000, -0.0000291900000000, 0.0008204200000000 ] - [ -0.0006271800000000, 0.0001049800000000, -0.0005033600000000 ] - [ -0.0000428300000000, 0.0000076800000000, -0.0013672100000000 ] - [ 0.0003548100000000, 0.0001630100000000, -0.0001498800000000 ] - [ 0.0003149800000000, -0.0000578000000000, 0.0005851700000000 ] - [ 0.0004786100000000, -0.0003069700000000, -0.0029347000000000 ] - [ 0.0018659700000000, 0.0011727500000000, 0.0009987800000000 ] - [ -0.0015111900000000, -0.0008965600000000, -0.0005574600000000 ] - [ -0.0000967200000000, 0.0001165900000000, 0.0006494700000000 ] - [ -0.0015281000000000, 0.0010264000000000, 0.0023619900000000 ] - [ -0.0002353800000000, -0.0010373300000000, 0.0012351500000000 ] - [ -0.0035198000000000, 0.0128678400000000, -0.0096659500000000 ] - [ 0.0008904900000000, -0.0000500100000000, 0.0018756700000000 ] - [ -0.0021753000000000, 0.0000586900000000, -0.0016261900000000 ] - [ -0.0007122700000000, 0.0003187900000000, 0.0020077700000000 ] - [ 0.0006619900000000, 0.0000279600000000, 0.0015112800000000 ] - [ 0.0137190200000000, -0.0042604200000000, -0.1783888300000000 ] - [ -0.0021113400000000, 0.0016365400000000, 0.0036011300000000 ] - [ -0.0012267700000000, -0.0001029500000000, -0.0010954600000000 ] - [ 0.0033095000000000, -0.0008920600000000, -0.0022303400000000 ] - [ -0.0003990600000000, 0.0002040500000000, 0.0018571600000000 ] - [ 0.0005208500000000, 0.0003267500000000, -0.0025126400000000 ] - [ -0.0010566800000000, -0.0021528100000000, 0.0028383100000000 ] - [ -0.0003837700000000, 0.0000136800000000, 0.0015524000000000 ] - [ 0.0161555400000000, -0.0013302200000000, -0.0016783000000000 ] - [ -0.0033132600000000, -0.0103880900000000, 0.0132505300000000 ] - [ 0.0002031600000000, -0.0004405800000000, -0.0018623300000000 ] - [ -0.0013298200000000, 0.0072038800000000, -0.0014693100000000 ] - [ 0.0004994800000000, -0.0002362200000000, 0.0003717800000000 ] - [ -0.0026031100000000, 0.0004035000000000, -0.0005747400000000 ] - [ 0.0000959800000000, 0.0008923000000000, 0.0030307900000000 ] - [ 0.0002862800000000, 0.0000327000000000, 0.0001338500000000 ] - [ 0.0385541700000000, -0.0572430800000000, -0.0729733300000000 ] - [ 0.0000855600000000, -0.0004762300000000, 0.0050899600000000 ] - [ -0.0011880800000000, -0.0008055000000000, -0.0003049900000000 ] - [ -0.0011404200000000, 0.0013589200000000, -0.0033631800000000 ] - [ -0.0003072000000000, 0.0002041000000000, 0.0013761200000000 ] - [ -0.0108019900000000, -0.0087364400000000, -0.0078595400000000 ] - [ 0.0012593500000000, -0.0010890600000000, 0.0033552000000000 ] - [ -0.0000811400000000, -0.0005226900000000, 0.0011519900000000 ] - [ -0.0069490000000000, 0.0012695400000000, -0.0118148700000000 ] - [ 0.0008291800000000, -0.0001139200000000, 0.0059049100000000 ] - [ -0.0036248500000000, 0.0001764100000000, -0.0028892200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015094000000000, 0.0001484300000000, 0.0002531900000000 ] - [ 0.0001941000000000, -0.0000389100000000, -0.0000015000000000 ] - [ 0.0044719000000000, 0.0049768000000000, -0.0019076800000000 ] - [ -0.0000575900000000, 0.0004900200000000, 0.0009529600000000 ] - [ 0.0001941000000000, 0.0000389100000000, -0.0000015000000000 ] - [ 0.0015094000000000, -0.0001484300000000, 0.0002531900000000 ] - [ -0.0000575900000000, -0.0004900200000000, 0.0009529600000000 ] - [ 0.0044719000000000, -0.0049768000000000, -0.0019076800000000 ] - [ 0.0009914400000000, 0.0002126000000000, -0.0005557600000000 ] - [ 0.0006823000000000, 0.0000272600000000, -0.0005234800000000 ] - [ -0.0048445700000000, 0.0030345200000000, 0.0000020200000000 ] - [ 0.0001670600000000, -0.0000665200000000, 0.0000947500000000 ] - [ 0.0006823000000000, -0.0000272600000000, -0.0005234800000000 ] - [ 0.0009914400000000, -0.0002126000000000, -0.0005557600000000 ] - [ 0.0001670600000000, 0.0000665200000000, 0.0000947500000000 ] - [ -0.0048445700000000, -0.0030345200000000, 0.0000020200000000 ] - [ -0.0000409200000000, 0.0004418200000000, -0.0014543100000000 ] - [ -0.0004618400000000, 0.0008122500000000, 0.0013323700000000 ] - [ 0.0009289600000000, 0.0004396500000000, -0.0011220700000000 ] - [ 0.0006731200000000, 0.0003085300000000, 0.0002694100000000 ] - [ -0.0004618400000000, -0.0008122500000000, 0.0013323700000000 ] - [ -0.0000409200000000, -0.0004418200000000, -0.0014543100000000 ] - [ 0.0006731200000000, -0.0003085300000000, 0.0002694100000000 ] - [ 0.0009289600000000, -0.0004396500000000, -0.0011220700000000 ] - [ 0.0013945100000000, 0.0001005600000000, 0.0004520600000000 ] - [ 0.0013466500000000, -0.0005761400000000, -0.0004870100000000 ] - [ 0.0040247500000000, -0.0013399100000000, 0.0001120000000000 ] - [ -0.0037535200000000, -0.0097082700000000, 0.0005945600000000 ] - [ 0.0013466500000000, 0.0005761400000000, -0.0004870100000000 ] - [ 0.0013945100000000, -0.0001005600000000, 0.0004520600000000 ] - [ -0.0006712100000000, -0.0004743400000000, 0.0010680700000000 ] - [ -0.0037535200000000, 0.0097082700000000, 0.0005945600000000 ] - [ 0.0003692600000000, 0.0006743800000000, -0.0012741500000000 ] - [ -0.0004229200000000, 0.0001814800000000, 0.0004392300000000 ] - [ 0.0013695100000000, 0.0003386000000000, 0.0004642400000000 ] - [ 0.0005120300000000, -0.0005070800000000, 0.0006482300000000 ] - [ -0.0004229200000000, -0.0001814800000000, 0.0004392300000000 ] - [ 0.0003692600000000, -0.0006743800000000, -0.0012741500000000 ] - [ 0.0005120300000000, 0.0005070800000000, 0.0006482300000000 ] - [ 0.0013695100000000, -0.0003386000000000, 0.0004642400000000 ] - [ -0.1733675000000000, 0.0000000000000000, -0.0907693200000000 ] - [ -0.0012688000000000, 0.0000000000000000, -0.0000714600000000 ] - [ 0.0022245200000000, 0.0000000000000000, -0.0006348300000000 ] - [ -0.0005410900000000, 0.0000000000000000, 0.0001942400000000 ] - [ -0.0011821100000000, 0.0000000000000000, 0.0044340500000000 ] - [ -0.0002132300000000, 0.0000000000000000, -0.0000619300000000 ] - [ 0.0012367000000000, 0.0000000000000000, 0.0001270800000000 ] - [ -0.0000448200000000, 0.0000000000000000, -0.0004718600000000 ] - [ 0.0018285600000000, 0.0000000000000000, -0.0010313400000000 ] - [ 0.0002892300000000, 0.0000000000000000, 0.0003112700000000 ] - [ 0.0016427800000000, 0.0000000000000000, -0.0021065200000000 ] - [ -0.0001362400000000, 0.0000000000000000, 0.0002651300000000 ] - [ 0.0312483800000000, 0.0000000000000000, 0.0356999800000000 ] - [ 0.0000766400000000, 0.0000000000000000, 0.0003738500000000 ] - [ 0.0011258200000000, 0.0000000000000000, -0.0005377500000000 ] - [ 0.0003424100000000, 0.0000000000000000, -0.0002502600000000 ] - [ -0.0000149600000000, 0.0000000000000000, 0.0001217700000000 ] - [ 0.0008989700000000, 0.0000000000000000, 0.0000994800000000 ] - [ -0.0009204300000000, 0.0000000000000000, -0.0002573000000000 ] - [ 0.0009161100000000, 0.0000000000000000, 0.0001276300000000 ] - [ 0.0024576900000000, 0.0018684300000000, 0.0011458900000000 ] - [ -0.0001706800000000, -0.0001825800000000, -0.0003822400000000 ] - [ 0.0040247500000000, 0.0013399100000000, 0.0001120000000000 ] - [ -0.0013303100000000, 0.0000223500000000, -0.0002039600000000 ] - [ -0.0001706800000000, 0.0001825800000000, -0.0003822400000000 ] - [ 0.0024576900000000, -0.0018684300000000, 0.0011458900000000 ] - [ -0.0013303100000000, -0.0000223500000000, -0.0002039600000000 ] - [ -0.0006712100000000, 0.0004743400000000, 0.0010680700000000 ] - [ -0.0011132300000000, 0.0000000000000000, 0.0001711000000000 ] - [ -0.0005820900000000, 0.0000000000000000, 0.0000749500000000 ] - [ 0.0009119700000000, 0.0000000000000000, 0.0002747400000000 ] - [ 0.0009625700000000, 0.0000000000000000, -0.0001762300000000 ] - [ -0.0007987300000000, 0.0000000000000000, -0.0006979900000000 ] - [ -0.0003250200000000, 0.0000000000000000, 0.0002968100000000 ] - [ 0.0011634400000000, 0.0000000000000000, 0.0005487100000000 ] - [ 0.0035437200000000, 0.0000000000000000, 0.0022346400000000 ] - [ -0.0026558100000000, 0.0041145900000000, 0.0008333300000000 ] - [ 0.0023749600000000, 0.0000410000000000, -0.0000665500000000 ] - [ -0.0031724700000000, 0.0010030300000000, -0.0002890600000000 ] - [ -0.0005014700000000, -0.0001067800000000, -0.0005115800000000 ] - [ 0.0023749600000000, -0.0000410000000000, -0.0000665500000000 ] - [ -0.0026558100000000, -0.0041145900000000, 0.0008333300000000 ] - [ -0.0005014700000000, 0.0001067800000000, -0.0005115800000000 ] - [ -0.0031724700000000, -0.0010030300000000, -0.0002890600000000 ] - [ -0.0035639600000000, 0.0000098500000000, -0.0005553100000000 ] - [ -0.0000512500000000, 0.0004309400000000, 0.0018344800000000 ] - [ 0.0019356800000000, 0.0081462700000000, -0.0065834600000000 ] - [ -0.0004164400000000, 0.0003540900000000, 0.0000822900000000 ] - [ -0.0000512500000000, -0.0004309400000000, 0.0018344800000000 ] - [ -0.0035639600000000, -0.0000098500000000, -0.0005553100000000 ] - [ -0.0004164400000000, -0.0003540900000000, 0.0000822900000000 ] - [ 0.0019356800000000, -0.0081462700000000, -0.0065834600000000 ] - [ -0.0015205900000000, 0.0009821000000000, 0.0025972500000000 ] - [ 0.0000621800000000, -0.0002302700000000, -0.0013314700000000 ] - [ -0.0052812100000000, 0.0011058500000000, 0.0017731600000000 ] - [ -0.0007252200000000, 0.0002669700000000, -0.0006832900000000 ] - [ 0.0000621800000000, 0.0002302700000000, -0.0013314700000000 ] - [ -0.0015205900000000, -0.0009821000000000, 0.0025972500000000 ] - [ -0.0007252200000000, -0.0002669700000000, -0.0006832900000000 ] - [ -0.0052812100000000, -0.0011058500000000, 0.0017731600000000 ] - [ -0.0034343200000000, 0.0012400000000000, 0.0008422600000000 ] - [ -0.0002677800000000, 0.0004973600000000, 0.0002102500000000 ] - [ 0.0725245400000000, -0.0539677000000000, 0.0284319700000000 ] - [ 0.0014022500000000, -0.0004550400000000, -0.0006454400000000 ] - [ -0.0002677800000000, -0.0004973600000000, 0.0002102500000000 ] - [ -0.0034343200000000, -0.0012400000000000, 0.0008422600000000 ] - [ 0.0014022500000000, 0.0004550400000000, -0.0006454400000000 ] - [ 0.0725245400000000, 0.0539677000000000, 0.0284319700000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012575500000000, -0.0003644200000000, 0.0004748700000000 ] - [ -0.0004377900000000, -0.0001747000000000, -0.0007285700000000 ] - [ -0.0041926800000000, -0.0047027100000000, 0.0011734500000000 ] - [ -0.0001911600000000, -0.0002777900000000, -0.0002209200000000 ] - [ -0.0004377900000000, 0.0001747000000000, -0.0007285700000000 ] - [ -0.0012575500000000, 0.0003644200000000, 0.0004748700000000 ] - [ -0.0001911600000000, 0.0002777900000000, -0.0002209200000000 ] - [ -0.0041926800000000, 0.0047027100000000, 0.0011734500000000 ] - [ -0.0017451000000000, -0.0001884700000000, 0.0006931000000000 ] - [ 0.0000697100000000, 0.0000014400000000, 0.0003915600000000 ] - [ 0.0040597900000000, -0.0030446300000000, -0.0001602700000000 ] - [ 0.0005849500000000, 0.0000389200000000, 0.0000363400000000 ] - [ 0.0000697100000000, -0.0000014400000000, 0.0003915600000000 ] - [ -0.0017451000000000, 0.0001884700000000, 0.0006931000000000 ] - [ 0.0005849500000000, -0.0000389200000000, 0.0000363400000000 ] - [ 0.0040597900000000, 0.0030446300000000, -0.0001602700000000 ] - [ 0.0003036000000000, -0.0003999600000000, 0.0006449900000000 ] - [ 0.0001959800000000, -0.0007630600000000, -0.0005272200000000 ] - [ -0.0006660200000000, -0.0004824000000000, 0.0019258100000000 ] - [ -0.0009355600000000, -0.0003563000000000, -0.0010825700000000 ] - [ 0.0001959800000000, 0.0007630600000000, -0.0005272200000000 ] - [ 0.0003036000000000, 0.0003999600000000, 0.0006449900000000 ] - [ -0.0009355600000000, 0.0003563000000000, -0.0010825700000000 ] - [ -0.0006660200000000, 0.0004824000000000, 0.0019258100000000 ] - [ -0.0025216200000000, -0.0008904100000000, 0.0006191100000000 ] - [ -0.0002113900000000, -0.0002139600000000, -0.0005858900000000 ] - [ -0.0028117800000000, 0.0011390600000000, -0.0006669400000000 ] - [ 0.0027031800000000, 0.0104740200000000, -0.0016817400000000 ] - [ -0.0002113900000000, 0.0002139600000000, -0.0005858900000000 ] - [ -0.0025216200000000, 0.0008904100000000, 0.0006191100000000 ] - [ 0.0018057600000000, -0.0003139500000000, 0.0000051500000000 ] - [ 0.0027031800000000, -0.0104740200000000, -0.0016817400000000 ] - [ -0.0004327000000000, -0.0000624300000000, 0.0015749800000000 ] - [ 0.0004909000000000, 0.0004380500000000, -0.0007503100000000 ] - [ -0.0014361700000000, -0.0009587600000000, -0.0007751900000000 ] - [ -0.0004411900000000, -0.0001154000000000, -0.0003357500000000 ] - [ 0.0004909000000000, -0.0004380500000000, -0.0007503100000000 ] - [ -0.0004327000000000, 0.0000624300000000, 0.0015749800000000 ] - [ -0.0004411900000000, 0.0001154000000000, -0.0003357500000000 ] - [ -0.0014361700000000, 0.0009587600000000, -0.0007751900000000 ] - [ 0.1731115700000000, 0.0000000000000000, 0.0889255700000000 ] - [ -0.0005902900000000, 0.0000000000000000, -0.0003956300000000 ] - [ -0.0003594800000000, 0.0000000000000000, 0.0001649000000000 ] - [ -0.0013194000000000, 0.0000000000000000, 0.0002739800000000 ] - [ 0.0014635000000000, 0.0000000000000000, -0.0044738500000000 ] - [ -0.0000855100000000, 0.0000000000000000, 0.0001478000000000 ] - [ -0.0009363900000000, 0.0000000000000000, -0.0000437900000000 ] - [ -0.0002553400000000, 0.0000000000000000, 0.0003836200000000 ] - [ -0.0018196600000000, 0.0000000000000000, 0.0009011700000000 ] - [ -0.0002958300000000, 0.0000000000000000, -0.0001802900000000 ] - [ -0.0016356500000000, 0.0000000000000000, 0.0022437700000000 ] - [ 0.0001251400000000, 0.0000000000000000, -0.0003919500000000 ] - [ -0.0309712800000000, 0.0000000000000000, -0.0351926400000000 ] - [ 0.0002590000000000, 0.0000000000000000, -0.0001056100000000 ] - [ -0.0014580900000000, 0.0000000000000000, 0.0008044500000000 ] - [ -0.0000084400000000, 0.0000000000000000, -0.0000179700000000 ] - [ -0.0006468700000000, 0.0000000000000000, 0.0000177800000000 ] - [ -0.0002350200000000, 0.0000000000000000, -0.0002412800000000 ] - [ 0.0002573800000000, 0.0000000000000000, 0.0001200400000000 ] - [ -0.0002329000000000, 0.0000000000000000, 0.0000098500000000 ] - [ -0.0012220200000000, -0.0020753300000000, -0.0005903300000000 ] - [ -0.0010431400000000, -0.0000413400000000, -0.0001736400000000 ] - [ -0.0028117800000000, -0.0011390600000000, -0.0006669400000000 ] - [ 0.0001155000000000, 0.0002031700000000, 0.0007606800000000 ] - [ -0.0010431400000000, 0.0000413400000000, -0.0001736400000000 ] - [ -0.0012220200000000, 0.0020753300000000, -0.0005903300000000 ] - [ 0.0001155000000000, -0.0002031700000000, 0.0007606800000000 ] - [ 0.0018057600000000, 0.0003139500000000, 0.0000051500000000 ] - [ 0.0008127600000000, 0.0000000000000000, -0.0001187300000000 ] - [ 0.0008826800000000, 0.0000000000000000, -0.0001273300000000 ] - [ -0.0012116800000000, 0.0000000000000000, -0.0003225800000000 ] - [ -0.0006591200000000, 0.0000000000000000, 0.0002278400000000 ] - [ 0.0001874600000000, 0.0000000000000000, -0.0007003900000000 ] - [ 0.0009349000000000, 0.0000000000000000, 0.0010998200000000 ] - [ -0.0017654600000000, 0.0000000000000000, 0.0008417100000000 ] - [ -0.0029804400000000, 0.0000000000000000, -0.0037826400000000 ] - [ 0.0016099300000000, -0.0040305900000000, -0.0011116700000000 ] - [ -0.0013784400000000, 0.0000855300000000, 0.0003694200000000 ] - [ 0.0021726100000000, -0.0011240900000000, 0.0005990300000000 ] - [ 0.0014968200000000, -0.0000207400000000, 0.0002065600000000 ] - [ -0.0013784400000000, -0.0000855300000000, 0.0003694200000000 ] - [ 0.0016099300000000, 0.0040305900000000, -0.0011116700000000 ] - [ 0.0014968200000000, 0.0000207400000000, 0.0002065600000000 ] - [ 0.0021726100000000, 0.0011240900000000, 0.0005990300000000 ] - [ 0.0039678900000000, -0.0002594100000000, -0.0001408800000000 ] - [ -0.0003545100000000, -0.0006776600000000, -0.0011401400000000 ] - [ -0.0015014000000000, -0.0078317900000000, 0.0072598900000000 ] - [ 0.0000104100000000, -0.0001060500000000, -0.0007749900000000 ] - [ -0.0003545100000000, 0.0006776600000000, -0.0011401400000000 ] - [ 0.0039678900000000, 0.0002594100000000, -0.0001408800000000 ] - [ 0.0000104100000000, 0.0001060500000000, -0.0007749900000000 ] - [ -0.0015014000000000, 0.0078317900000000, 0.0072598900000000 ] - [ 0.0014721100000000, -0.0015509500000000, -0.0022205800000000 ] - [ -0.0000137400000000, -0.0003292000000000, 0.0009570000000000 ] - [ 0.0052360800000000, -0.0005473000000000, -0.0021448400000000 ] - [ 0.0007686800000000, 0.0002923700000000, 0.0010554400000000 ] - [ -0.0000137400000000, 0.0003292000000000, 0.0009570000000000 ] - [ 0.0014721100000000, 0.0015509500000000, -0.0022205800000000 ] - [ 0.0007686800000000, -0.0002923700000000, 0.0010554400000000 ] - [ 0.0052360800000000, 0.0005473000000000, -0.0021448400000000 ] - [ 0.0021333500000000, -0.0000864200000000, -0.0009877700000000 ] - [ 0.0015665500000000, 0.0006559300000000, -0.0000661600000000 ] - [ -0.0731498700000000, 0.0506242300000000, -0.0274137900000000 ] - [ -0.0001037800000000, -0.0007006500000000, 0.0004989400000000 ] - [ 0.0015665500000000, -0.0006559300000000, -0.0000661600000000 ] - [ 0.0021333500000000, 0.0000864200000000, -0.0009877700000000 ] - [ -0.0001037800000000, 0.0007006500000000, 0.0004989400000000 ] - [ -0.0731498700000000, -0.0506242300000000, -0.0274137900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007069700000000, -0.0004963600000000, 0.0002783300000000 ] - [ 0.0000617400000000, -0.0000138500000000, -0.0002435400000000 ] - [ 0.0118022800000000, 0.0022887100000000, -0.0014630000000000 ] - [ 0.0000136700000000, 0.0002293300000000, 0.0007090100000000 ] - [ -0.0003265700000000, 0.0001955200000000, -0.0004883400000000 ] - [ -0.0004506000000000, -0.0002906600000000, 0.0004514400000000 ] - [ -0.0002720900000000, 0.0000168000000000, 0.0000177800000000 ] - [ -0.0114038900000000, 0.0020572300000000, 0.0007103900000000 ] - [ 0.0000995800000000, -0.0001861100000000, -0.0002112400000000 ] - [ 0.0004800100000000, 0.0001728500000000, -0.0003895600000000 ] - [ 0.0037121600000000, -0.0006786300000000, 0.0046914500000000 ] - [ 0.0004532400000000, 0.0001200400000000, 0.0001218300000000 ] - [ 0.0002738400000000, 0.0001487300000000, 0.0002545800000000 ] - [ -0.0008570300000000, -0.0002144500000000, 0.0003475300000000 ] - [ 0.0003034700000000, 0.0001443100000000, 0.0000129100000000 ] - [ -0.0043945800000000, -0.0006511300000000, -0.0047793400000000 ] - [ 0.0002148900000000, -0.0001062900000000, -0.0009517700000000 ] - [ 0.0002144800000000, 0.0002050300000000, 0.0017442100000000 ] - [ 0.0013112600000000, -0.0000315100000000, -0.0007210300000000 ] - [ 0.0002539700000000, 0.0001782100000000, 0.0001388100000000 ] - [ -0.0004837800000000, 0.0001532100000000, -0.0009246300000000 ] - [ 0.0000593700000000, -0.0001676700000000, 0.0001368700000000 ] - [ -0.0005288100000000, 0.0002372500000000, -0.0009615200000000 ] - [ -0.0010315100000000, 0.0000307800000000, 0.0015376000000000 ] - [ -0.0006681400000000, -0.0003611100000000, 0.0002665400000000 ] - [ 0.0006187200000000, -0.0004287300000000, -0.0005839300000000 ] - [ -0.0041475000000000, -0.0004130900000000, -0.0010591800000000 ] - [ -0.0125973000000000, 0.0332506300000000, -0.0010863300000000 ] - [ 0.0005097800000000, 0.0003676500000000, -0.0004983700000000 ] - [ -0.0004700500000000, 0.0004368000000000, 0.0008159900000000 ] - [ 0.0005034600000000, -0.0003659300000000, -0.0000989800000000 ] - [ 0.0113010100000000, 0.0317616100000000, -0.0000700000000000 ] - [ 0.0022811700000000, 0.0001965900000000, -0.0027239100000000 ] - [ 0.0000946600000000, 0.0002352200000000, -0.0001225600000000 ] - [ 0.0013978000000000, 0.0001921200000000, 0.0011699400000000 ] - [ 0.0001083800000000, -0.0003828400000000, 0.0003092000000000 ] - [ -0.0000182100000000, -0.0003915600000000, -0.0001953600000000 ] - [ -0.0023713500000000, -0.0004444100000000, 0.0030642800000000 ] - [ -0.0000327600000000, 0.0002436900000000, 0.0000050600000000 ] - [ -0.0014703700000000, 0.0008203700000000, -0.0014740900000000 ] - [ -0.0024733600000000, -0.2247239000000000, -0.0016141800000000 ] - [ -0.0009318500000000, 0.0005655700000000, -0.0002374800000000 ] - [ 0.0009284500000000, -0.0003320600000000, -0.0002315800000000 ] - [ -0.0009305700000000, 0.0001257000000000, 0.0002316200000000 ] - [ 0.0001547400000000, -0.0014509200000000, -0.0000614600000000 ] - [ -0.0001486200000000, 0.0003604000000000, 0.0000421500000000 ] - [ 0.0001483500000000, -0.0012164100000000, 0.0000425200000000 ] - [ -0.0001488500000000, 0.0008287400000000, -0.0000424600000000 ] - [ -0.0000069600000000, -0.0026057600000000, -0.0000600600000000 ] - [ 0.0000011200000000, 0.0004299400000000, 0.0000673100000000 ] - [ 0.0000028300000000, -0.0020663800000000, 0.0000637100000000 ] - [ 0.0000016400000000, 0.0005876300000000, -0.0000688800000000 ] - [ -0.0002921600000000, -0.0185607100000000, -0.0002466500000000 ] - [ 0.0001698500000000, 0.0003077700000000, 0.0001367100000000 ] - [ -0.0001714200000000, -0.0010044600000000, 0.0001420500000000 ] - [ 0.0001690200000000, 0.0003441600000000, -0.0001382800000000 ] - [ -0.0003288200000000, -0.0001959200000000, 0.0000721000000000 ] - [ 0.0003281800000000, 0.0008101800000000, -0.0000720000000000 ] - [ -0.0003299100000000, -0.0007870800000000, -0.0000713100000000 ] - [ 0.0003035100000000, 0.0081838400000000, 0.0000706300000000 ] - [ 0.0009644100000000, -0.0007543100000000, 0.0003877600000000 ] - [ -0.0005426300000000, -0.0000600400000000, -0.0003188500000000 ] - [ 0.0053408100000000, -0.0001827100000000, 0.0005051600000000 ] - [ -0.0004998900000000, 0.0002476600000000, -0.0001350700000000 ] - [ -0.0006732300000000, 0.0001546900000000, -0.0002303200000000 ] - [ 0.0002379200000000, -0.0005156200000000, 0.0001540600000000 ] - [ -0.0007155600000000, 0.0000353000000000, 0.0006797800000000 ] - [ 0.0006257800000000, 0.0004368900000000, 0.0011780200000000 ] - [ -0.0001505700000000, -0.0004127100000000, 0.0000257600000000 ] - [ 0.0001524500000000, 0.0002873400000000, -0.0000264200000000 ] - [ -0.0001534500000000, -0.0013712400000000, -0.0000312800000000 ] - [ 0.0001503500000000, 0.0002519700000000, 0.0000271200000000 ] - [ -0.0003041400000000, -0.0001748100000000, -0.0006984700000000 ] - [ 0.0003075400000000, 0.0001473900000000, 0.0006993900000000 ] - [ -0.0003104900000000, -0.0030611900000000, 0.0007045300000000 ] - [ 0.0003219200000000, 0.0023569400000000, -0.0006706700000000 ] - [ 0.0167370300000000, -0.0064153300000000, -0.0038593000000000 ] - [ 0.0008654700000000, 0.0006700200000000, -0.0005290700000000 ] - [ -0.0002403700000000, -0.0007150200000000, 0.0013647300000000 ] - [ 0.0004922600000000, 0.0001006200000000, -0.0000881700000000 ] - [ 0.0001311900000000, 0.0005541500000000, 0.0008398000000000 ] - [ -0.0176541800000000, -0.0065741200000000, 0.0035268000000000 ] - [ 0.0005053800000000, 0.0002224500000000, -0.0002207800000000 ] - [ -0.0007362500000000, -0.0005792200000000, -0.0010670300000000 ] - [ 0.0027385400000000, 0.0009249900000000, 0.0001967900000000 ] - [ 0.0000920900000000, -0.0012425700000000, -0.0006670400000000 ] - [ 0.0028748600000000, 0.0039487900000000, 0.0021599600000000 ] - [ -0.0001017900000000, -0.0003841400000000, -0.0006470700000000 ] - [ -0.0005014600000000, -0.0009932900000000, 0.0013662300000000 ] - [ -0.0023169300000000, 0.0011706900000000, -0.0008915800000000 ] - [ -0.0003056100000000, -0.0006342200000000, -0.0000521100000000 ] - [ -0.0024904100000000, 0.0038006600000000, -0.0014067300000000 ] - [ 0.0011681500000000, 0.0019857600000000, -0.0015041600000000 ] - [ 0.0003009200000000, -0.0007069700000000, 0.0004004600000000 ] - [ 0.0064698900000000, 0.0038356300000000, 0.0008023500000000 ] - [ 0.0002290900000000, -0.0000681900000000, 0.0007063800000000 ] - [ -0.0002573900000000, -0.0001483500000000, -0.0007697100000000 ] - [ -0.0012092100000000, 0.0025229800000000, 0.0018631300000000 ] - [ -0.0001857300000000, -0.0006284500000000, -0.0003283700000000 ] - [ -0.0065112500000000, 0.0033104000000000, -0.0012067900000000 ] - [ -0.0005100800000000, 0.0013770400000000, -0.0001415700000000 ] - [ 0.0007231900000000, 0.0002518700000000, 0.0000118500000000 ] - [ -0.0438513000000000, 0.0832046900000000, -0.0235214500000000 ] - [ 0.0008242100000000, -0.0012980000000000, 0.0004303100000000 ] - [ 0.0005725200000000, -0.0008855000000000, 0.0001412900000000 ] - [ -0.0007724000000000, 0.0002488900000000, -0.0000111000000000 ] - [ 0.0004698100000000, -0.0001457400000000, -0.0005748900000000 ] - [ 0.0460020100000000, 0.0882452700000000, 0.0256648200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000393800000000, -0.0002892100000000, 0.0002666300000000 ] - [ 0.0002779200000000, -0.0000108500000000, 0.0003107400000000 ] - [ -0.0052420200000000, -0.0017977800000000, -0.0041415000000000 ] - [ 0.0004620500000000, 0.0006737600000000, 0.0007291100000000 ] - [ 0.0002779200000000, 0.0000108500000000, 0.0003107400000000 ] - [ -0.0000393800000000, 0.0002892100000000, 0.0002666300000000 ] - [ 0.0004620500000000, -0.0006737600000000, 0.0007291100000000 ] - [ -0.0052420200000000, 0.0017977800000000, -0.0041415000000000 ] - [ 0.0000408900000000, -0.0000414700000000, -0.0006055700000000 ] - [ 0.0002659800000000, -0.0000653700000000, 0.0002869300000000 ] - [ 0.0003835300000000, 0.0028869000000000, 0.0005797600000000 ] - [ 0.0005987400000000, -0.0000940300000000, 0.0010532400000000 ] - [ 0.0002659800000000, 0.0000653700000000, 0.0002869300000000 ] - [ 0.0000408900000000, 0.0000414700000000, -0.0006055700000000 ] - [ 0.0005987400000000, 0.0000940300000000, 0.0010532400000000 ] - [ 0.0003835300000000, -0.0028869000000000, 0.0005797600000000 ] - [ -0.0000226600000000, -0.0004146400000000, 0.0003288300000000 ] - [ 0.0000649100000000, 0.0007349500000000, 0.0023942400000000 ] - [ -0.0003108300000000, 0.0001481000000000, 0.0001335700000000 ] - [ 0.0001553000000000, -0.0000380400000000, -0.0005985600000000 ] - [ 0.0000649100000000, -0.0007349500000000, 0.0023942400000000 ] - [ -0.0000226600000000, 0.0004146400000000, 0.0003288300000000 ] - [ 0.0001553000000000, 0.0000380400000000, -0.0005985600000000 ] - [ -0.0003108300000000, -0.0001481000000000, 0.0001335700000000 ] - [ 0.0001720900000000, -0.0002998700000000, 0.0001842700000000 ] - [ 0.0008109400000000, -0.0004004200000000, -0.0002615000000000 ] - [ 0.0014052600000000, -0.0005477000000000, -0.0011932900000000 ] - [ 0.0010170000000000, -0.0044282700000000, -0.0053423300000000 ] - [ 0.0008109400000000, 0.0004004200000000, -0.0002615000000000 ] - [ 0.0001720900000000, 0.0002998700000000, 0.0001842700000000 ] - [ 0.0003314700000000, -0.0012942500000000, 0.0019122500000000 ] - [ 0.0010170000000000, 0.0044282700000000, -0.0053423300000000 ] - [ -0.0002153900000000, -0.0003479200000000, -0.0010336600000000 ] - [ -0.0004173600000000, -0.0001621400000000, 0.0014688200000000 ] - [ -0.0005258100000000, -0.0005339900000000, -0.0017863600000000 ] - [ 0.0003410200000000, -0.0004330700000000, 0.0006412100000000 ] - [ -0.0004173600000000, 0.0001621400000000, 0.0014688200000000 ] - [ -0.0002153900000000, 0.0003479200000000, -0.0010336600000000 ] - [ 0.0003410200000000, 0.0004330700000000, 0.0006412100000000 ] - [ -0.0005258100000000, 0.0005339900000000, -0.0017863600000000 ] - [ -0.0892025600000000, 0.0000000000000000, -0.0836585700000000 ] - [ -0.0007678600000000, 0.0000000000000000, 0.0000771500000000 ] - [ 0.0013303100000000, 0.0000000000000000, -0.0004477000000000 ] - [ -0.0008918900000000, 0.0000000000000000, 0.0004810700000000 ] - [ 0.0000797400000000, 0.0000000000000000, 0.0026314200000000 ] - [ -0.0002807300000000, 0.0000000000000000, 0.0005758600000000 ] - [ 0.0005772600000000, 0.0000000000000000, -0.0003912300000000 ] - [ -0.0003453900000000, 0.0000000000000000, 0.0000264600000000 ] - [ 0.0007597600000000, 0.0000000000000000, -0.0017013800000000 ] - [ 0.0002808800000000, 0.0000000000000000, 0.0001542200000000 ] - [ -0.0016499300000000, 0.0000000000000000, 0.0011152000000000 ] - [ -0.0000165500000000, 0.0000000000000000, 0.0006149600000000 ] - [ 0.0332525400000000, 0.0000000000000000, 0.0118475300000000 ] - [ 0.0003460500000000, 0.0000000000000000, 0.0008148100000000 ] - [ -0.0000141900000000, 0.0000000000000000, -0.0005878100000000 ] - [ 0.0001063000000000, 0.0000000000000000, 0.0003582000000000 ] - [ -0.0002557900000000, 0.0000000000000000, 0.0003034400000000 ] - [ 0.0008215100000000, 0.0000000000000000, -0.0004199700000000 ] - [ -0.0008894400000000, 0.0000000000000000, 0.0011524300000000 ] - [ 0.0009244800000000, 0.0000000000000000, -0.0001915900000000 ] - [ 0.0028169300000000, 0.0014378900000000, 0.0007217300000000 ] - [ -0.0006113500000000, -0.0000928900000000, 0.0000578700000000 ] - [ 0.0014052600000000, 0.0005477000000000, -0.0011932900000000 ] - [ -0.0012479900000000, -0.0001495100000000, 0.0005030600000000 ] - [ -0.0006113500000000, 0.0000928900000000, 0.0000578700000000 ] - [ 0.0028169300000000, -0.0014378900000000, 0.0007217300000000 ] - [ -0.0012479900000000, 0.0001495100000000, 0.0005030600000000 ] - [ 0.0003314700000000, 0.0012942500000000, 0.0019122500000000 ] - [ -0.0002871800000000, 0.0000000000000000, 0.0002712000000000 ] - [ 0.0000895700000000, 0.0000000000000000, -0.0000364500000000 ] - [ 0.0005476300000000, 0.0000000000000000, -0.0002653700000000 ] - [ 0.0004860800000000, 0.0000000000000000, -0.0007908000000000 ] - [ -0.0004170700000000, 0.0000000000000000, -0.0008971400000000 ] - [ -0.0001229800000000, 0.0000000000000000, 0.0002095700000000 ] - [ -0.0001460300000000, 0.0000000000000000, 0.0008446800000000 ] - [ 0.0034312200000000, 0.0000000000000000, 0.0058580500000000 ] - [ -0.0010588600000000, -0.0002644100000000, 0.0024374600000000 ] - [ 0.0017867900000000, -0.0009786200000000, -0.0021555500000000 ] - [ -0.0024056200000000, 0.0010863500000000, 0.0018962200000000 ] - [ 0.0002355900000000, -0.0000412900000000, -0.0008522500000000 ] - [ 0.0017867900000000, 0.0009786200000000, -0.0021555500000000 ] - [ -0.0010588600000000, 0.0002644100000000, 0.0024374600000000 ] - [ 0.0002355900000000, 0.0000412900000000, -0.0008522500000000 ] - [ -0.0024056200000000, -0.0010863500000000, 0.0018962200000000 ] - [ -0.0008832600000000, -0.0001224100000000, 0.0005493000000000 ] - [ 0.0005115100000000, -0.0002806200000000, 0.0000204100000000 ] - [ -0.0011114700000000, 0.0040743200000000, -0.0062808200000000 ] - [ -0.0001880300000000, -0.0001056600000000, -0.0016713400000000 ] - [ 0.0005115100000000, 0.0002806200000000, 0.0000204100000000 ] - [ -0.0008832600000000, 0.0001224100000000, 0.0005493000000000 ] - [ -0.0001880300000000, 0.0001056600000000, -0.0016713400000000 ] - [ -0.0011114700000000, -0.0040743200000000, -0.0062808200000000 ] - [ 0.0007609200000000, -0.0018801100000000, -0.0002020400000000 ] - [ -0.0002538500000000, -0.0005286600000000, -0.0024508000000000 ] - [ 0.0018459200000000, 0.0022311200000000, 0.0029054100000000 ] - [ -0.0009362800000000, 0.0002938000000000, -0.0000034900000000 ] - [ -0.0002538500000000, 0.0005286600000000, -0.0024508000000000 ] - [ 0.0007609200000000, 0.0018801100000000, -0.0002020400000000 ] - [ -0.0009362800000000, -0.0002938000000000, -0.0000034900000000 ] - [ 0.0018459200000000, -0.0022311200000000, 0.0029054100000000 ] - [ -0.0011704600000000, 0.0006956100000000, 0.0008573000000000 ] - [ 0.0003346300000000, 0.0006298800000000, -0.0007038700000000 ] - [ 0.0281697300000000, -0.0304488000000000, 0.0415132400000000 ] - [ -0.0000214000000000, 0.0001186200000000, -0.0014427900000000 ] - [ 0.0003346300000000, -0.0006298800000000, -0.0007038700000000 ] - [ -0.0011704600000000, -0.0006956100000000, 0.0008573000000000 ] - [ -0.0000214000000000, -0.0001186200000000, -0.0014427900000000 ] - [ 0.0281697300000000, 0.0304488000000000, 0.0415132400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002844300000000, 0.0000734100000000, 0.0004631700000000 ] - [ -0.0005301900000000, -0.0002025600000000, -0.0010417500000000 ] - [ 0.0054824500000000, 0.0020134200000000, 0.0034163800000000 ] - [ -0.0007156400000000, -0.0004643200000000, 0.0000027600000000 ] - [ -0.0005301900000000, 0.0002025600000000, -0.0010417500000000 ] - [ 0.0002844300000000, -0.0000734100000000, 0.0004631700000000 ] - [ -0.0007156400000000, 0.0004643200000000, 0.0000027600000000 ] - [ 0.0054824500000000, -0.0020134200000000, 0.0034163800000000 ] - [ -0.0007960300000000, 0.0000694400000000, 0.0007425000000000 ] - [ 0.0004846300000000, 0.0000955700000000, -0.0004161300000000 ] - [ -0.0011001300000000, -0.0029114300000000, -0.0007086000000000 ] - [ 0.0001540200000000, 0.0000660000000000, -0.0009236700000000 ] - [ 0.0004846300000000, -0.0000955700000000, -0.0004161300000000 ] - [ -0.0007960300000000, -0.0000694400000000, 0.0007425000000000 ] - [ 0.0001540200000000, -0.0000660000000000, -0.0009236700000000 ] - [ -0.0011001300000000, 0.0029114300000000, -0.0007086000000000 ] - [ 0.0002840500000000, 0.0004562900000000, -0.0011391700000000 ] - [ -0.0003227500000000, -0.0006954900000000, -0.0015876700000000 ] - [ 0.0005629900000000, -0.0001933800000000, 0.0006933100000000 ] - [ -0.0004178800000000, -0.0000068000000000, -0.0002106300000000 ] - [ -0.0003227500000000, 0.0006954900000000, -0.0015876700000000 ] - [ 0.0002840500000000, -0.0004562900000000, -0.0011391700000000 ] - [ -0.0004178800000000, 0.0000068000000000, -0.0002106300000000 ] - [ 0.0005629900000000, 0.0001933800000000, 0.0006933100000000 ] - [ -0.0012962900000000, -0.0004873900000000, 0.0008900200000000 ] - [ 0.0003228100000000, -0.0003887500000000, -0.0008105100000000 ] - [ -0.0001725600000000, 0.0003362500000000, 0.0006462200000000 ] - [ -0.0021210300000000, 0.0051674200000000, 0.0042893500000000 ] - [ 0.0003228100000000, 0.0003887500000000, -0.0008105100000000 ] - [ -0.0012962900000000, 0.0004873900000000, 0.0008900200000000 ] - [ 0.0007974400000000, 0.0005133800000000, -0.0008456600000000 ] - [ -0.0021210300000000, -0.0051674200000000, 0.0042893500000000 ] - [ 0.0001534100000000, 0.0009602600000000, 0.0013299900000000 ] - [ 0.0004916100000000, 0.0007885900000000, -0.0017970000000000 ] - [ 0.0004465200000000, -0.0000992400000000, 0.0014485300000000 ] - [ -0.0002740300000000, -0.0001894100000000, -0.0003313100000000 ] - [ 0.0004916100000000, -0.0007885900000000, -0.0017970000000000 ] - [ 0.0001534100000000, -0.0009602600000000, 0.0013299900000000 ] - [ -0.0002740300000000, 0.0001894100000000, -0.0003313100000000 ] - [ 0.0004465200000000, 0.0000992400000000, 0.0014485300000000 ] - [ 0.0904778000000000, 0.0000000000000000, 0.0851646500000000 ] - [ -0.0010914600000000, 0.0000000000000000, -0.0005447400000000 ] - [ 0.0005306700000000, 0.0000000000000000, -0.0000214000000000 ] - [ -0.0009711800000000, 0.0000000000000000, -0.0000117500000000 ] - [ 0.0002232500000000, 0.0000000000000000, -0.0027344100000000 ] - [ -0.0000181100000000, 0.0000000000000000, -0.0004920400000000 ] - [ -0.0002791600000000, 0.0000000000000000, 0.0004791100000000 ] - [ 0.0000445800000000, 0.0000000000000000, -0.0001140100000000 ] - [ -0.0007594200000000, 0.0000000000000000, 0.0015647600000000 ] - [ -0.0002924500000000, 0.0000000000000000, -0.0000248400000000 ] - [ 0.0016465700000000, 0.0000000000000000, -0.0009801300000000 ] - [ 0.0000099600000000, 0.0000000000000000, -0.0007450200000000 ] - [ -0.0331578800000000, 0.0000000000000000, -0.0121448400000000 ] - [ -0.0000137000000000, 0.0000000000000000, -0.0005483600000000 ] - [ -0.0003188600000000, 0.0000000000000000, 0.0008554100000000 ] - [ 0.0002259400000000, 0.0000000000000000, -0.0006265100000000 ] - [ -0.0004078900000000, 0.0000000000000000, -0.0001631600000000 ] - [ -0.0001654800000000, 0.0000000000000000, 0.0002854700000000 ] - [ 0.0002368800000000, 0.0000000000000000, -0.0012967100000000 ] - [ -0.0002453300000000, 0.0000000000000000, 0.0003271600000000 ] - [ -0.0016125400000000, -0.0016731900000000, -0.0001598800000000 ] - [ -0.0006102100000000, -0.0001302500000000, -0.0006129000000000 ] - [ -0.0001725600000000, -0.0003362500000000, 0.0006462200000000 ] - [ 0.0000441500000000, 0.0003829200000000, 0.0000596100000000 ] - [ -0.0006102100000000, 0.0001302500000000, -0.0006129000000000 ] - [ -0.0016125400000000, 0.0016731900000000, -0.0001598800000000 ] - [ 0.0000441500000000, -0.0003829200000000, 0.0000596100000000 ] - [ 0.0007974400000000, -0.0005133800000000, -0.0008456600000000 ] - [ -0.0000112700000000, 0.0000000000000000, -0.0002199800000000 ] - [ 0.0002125900000000, 0.0000000000000000, -0.0000167900000000 ] - [ -0.0008480400000000, 0.0000000000000000, 0.0002165800000000 ] - [ -0.0001874900000000, 0.0000000000000000, 0.0008443500000000 ] - [ -0.0001930800000000, 0.0000000000000000, -0.0005004200000000 ] - [ 0.0007345100000000, 0.0000000000000000, 0.0011897500000000 ] - [ -0.0004619100000000, 0.0000000000000000, 0.0005419200000000 ] - [ -0.0030682300000000, 0.0000000000000000, -0.0075806500000000 ] - [ 0.0000103800000000, 0.0003627700000000, -0.0027248500000000 ] - [ -0.0008035400000000, 0.0011141900000000, 0.0024721800000000 ] - [ 0.0014136800000000, -0.0012121200000000, -0.0015835400000000 ] - [ 0.0007655400000000, -0.0000833000000000, 0.0005486900000000 ] - [ -0.0008035400000000, -0.0011141900000000, 0.0024721800000000 ] - [ 0.0000103800000000, -0.0003627700000000, -0.0027248500000000 ] - [ 0.0007655400000000, 0.0000833000000000, 0.0005486900000000 ] - [ 0.0014136800000000, 0.0012121200000000, -0.0015835400000000 ] - [ 0.0012886800000000, -0.0001260200000000, -0.0012462800000000 ] - [ -0.0009216800000000, 0.0000315500000000, 0.0006631100000000 ] - [ 0.0015144600000000, -0.0038549600000000, 0.0069831000000000 ] - [ -0.0002168600000000, 0.0003517100000000, 0.0009841200000000 ] - [ -0.0009216800000000, -0.0000315500000000, 0.0006631100000000 ] - [ 0.0012886800000000, 0.0001260200000000, -0.0012462800000000 ] - [ -0.0002168600000000, -0.0003517100000000, 0.0009841200000000 ] - [ 0.0015144600000000, 0.0038549600000000, 0.0069831000000000 ] - [ -0.0008108100000000, 0.0013064200000000, 0.0005801000000000 ] - [ 0.0003017300000000, -0.0000288800000000, 0.0020816900000000 ] - [ -0.0018657400000000, -0.0016629600000000, -0.0032775600000000 ] - [ 0.0009897400000000, 0.0002644100000000, 0.0003756200000000 ] - [ 0.0003017300000000, 0.0000288800000000, 0.0020816900000000 ] - [ -0.0008108100000000, -0.0013064200000000, 0.0005801000000000 ] - [ 0.0009897400000000, -0.0002644100000000, 0.0003756200000000 ] - [ -0.0018657400000000, 0.0016629600000000, -0.0032775600000000 ] - [ -0.0001231600000000, 0.0004571100000000, -0.0010018400000000 ] - [ 0.0009619000000000, 0.0005243600000000, 0.0008482800000000 ] - [ -0.0292893400000000, 0.0289355300000000, -0.0417521300000000 ] - [ 0.0013199300000000, -0.0012811600000000, 0.0013006400000000 ] - [ 0.0009619000000000, -0.0005243600000000, 0.0008482800000000 ] - [ -0.0001231600000000, -0.0004571100000000, -0.0010018400000000 ] - [ 0.0013199300000000, 0.0012811600000000, 0.0013006400000000 ] - [ -0.0292893400000000, -0.0289355300000000, -0.0417521300000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018799300000000, 0.0000104000000000, 0.0008099000000000 ] - [ -0.0007086000000000, 0.0005150200000000, 0.0001490400000000 ] - [ -0.0010631000000000, 0.0001810300000000, 0.0000276900000000 ] - [ 0.0002569500000000, 0.0000657300000000, 0.0001320800000000 ] - [ -0.0007086000000000, -0.0005150200000000, 0.0001490400000000 ] - [ 0.0018799300000000, -0.0000104000000000, 0.0008099000000000 ] - [ 0.0002569500000000, -0.0000657300000000, 0.0001320800000000 ] - [ -0.0010631000000000, -0.0001810300000000, 0.0000276900000000 ] - [ 0.0002747500000000, 0.0001248200000000, -0.0004441700000000 ] - [ 0.0003456000000000, 0.0000090800000000, 0.0000088500000000 ] - [ -0.0027783600000000, -0.0026769000000000, 0.0040082500000000 ] - [ 0.0006345400000000, 0.0005514300000000, -0.0005569000000000 ] - [ 0.0003456000000000, -0.0000090800000000, 0.0000088500000000 ] - [ 0.0002747500000000, -0.0001248200000000, -0.0004441700000000 ] - [ 0.0006345400000000, -0.0005514300000000, -0.0005569000000000 ] - [ -0.0027783600000000, 0.0026769000000000, 0.0040082500000000 ] - [ 0.0013144000000000, 0.0007297200000000, -0.0004878000000000 ] - [ -0.0048071300000000, -0.0023368800000000, -0.0010263700000000 ] - [ -0.0000907500000000, 0.0000181400000000, -0.0001450700000000 ] - [ 0.0001448100000000, -0.0000563300000000, -0.0006554700000000 ] - [ -0.0048071300000000, 0.0023368800000000, -0.0010263700000000 ] - [ 0.0013144000000000, -0.0007297200000000, -0.0004878000000000 ] - [ 0.0001448100000000, 0.0000563300000000, -0.0006554700000000 ] - [ -0.0000907500000000, -0.0000181400000000, -0.0001450700000000 ] - [ 0.0019423600000000, -0.0001763100000000, 0.0000757900000000 ] - [ 0.0011547600000000, -0.0003006300000000, -0.0002296300000000 ] - [ 0.0012841900000000, 0.0001100300000000, -0.0000908800000000 ] - [ -0.0001818500000000, 0.0004389000000000, 0.0000252300000000 ] - [ 0.0011547600000000, 0.0003006300000000, -0.0002296300000000 ] - [ 0.0019423600000000, 0.0001763100000000, 0.0000757900000000 ] - [ 0.0002727700000000, -0.0003747100000000, 0.0003554200000000 ] - [ -0.0001818500000000, -0.0004389000000000, 0.0000252300000000 ] - [ 0.0004103900000000, 0.0004787500000000, 0.0005804400000000 ] - [ -0.0007659800000000, 0.0000143700000000, -0.0003692100000000 ] - [ -0.0001186100000000, -0.0004674800000000, -0.0025380600000000 ] - [ 0.0003089200000000, -0.0003719700000000, 0.0001856400000000 ] - [ -0.0007659800000000, -0.0000143700000000, -0.0003692100000000 ] - [ 0.0004103900000000, -0.0004787500000000, 0.0005804400000000 ] - [ 0.0003089200000000, 0.0003719700000000, 0.0001856400000000 ] - [ -0.0001186100000000, 0.0004674800000000, -0.0025380600000000 ] - [ -0.0003787600000000, 0.0000000000000000, 0.0001697100000000 ] - [ -0.0009924600000000, 0.0000000000000000, -0.0003652200000000 ] - [ 0.0020181700000000, 0.0000000000000000, -0.0006643600000000 ] - [ -0.0008263100000000, 0.0000000000000000, 0.0004307600000000 ] - [ -0.0508551700000000, 0.0000000000000000, 0.0443492400000000 ] - [ 0.0001236500000000, 0.0000000000000000, -0.0001574500000000 ] - [ 0.0004069500000000, 0.0000000000000000, -0.0000797300000000 ] - [ -0.0003102400000000, 0.0000000000000000, -0.0001597800000000 ] - [ -0.0005314000000000, 0.0000000000000000, -0.0004955600000000 ] - [ 0.0002039700000000, 0.0000000000000000, -0.0000078700000000 ] - [ 0.0015821400000000, 0.0000000000000000, 0.0004358800000000 ] - [ -0.0003865200000000, 0.0000000000000000, -0.0004220900000000 ] - [ -0.0054004900000000, 0.0000000000000000, -0.0014006900000000 ] - [ 0.0003174100000000, 0.0000000000000000, -0.0002020300000000 ] - [ 0.0007015100000000, 0.0000000000000000, -0.0000702500000000 ] - [ 0.0000335700000000, 0.0000000000000000, 0.0001240600000000 ] - [ 0.0000987700000000, 0.0000000000000000, 0.0000590200000000 ] - [ 0.0007711200000000, 0.0000000000000000, -0.0005578700000000 ] - [ -0.0005599700000000, 0.0000000000000000, -0.0001727800000000 ] - [ 0.0005433200000000, 0.0000000000000000, 0.0002393000000000 ] - [ 0.0077139000000000, 0.0107639600000000, -0.0066156300000000 ] - [ 0.0003207200000000, -0.0002570500000000, -0.0005240300000000 ] - [ 0.0012841900000000, -0.0001100300000000, -0.0000908800000000 ] - [ -0.0011598400000000, -0.0000604200000000, 0.0000655200000000 ] - [ 0.0003207200000000, 0.0002570500000000, -0.0005240300000000 ] - [ 0.0077139000000000, -0.0107639600000000, -0.0066156300000000 ] - [ -0.0011598400000000, 0.0000604200000000, 0.0000655200000000 ] - [ 0.0002727700000000, 0.0003747100000000, 0.0003554200000000 ] - [ -0.0004754100000000, 0.0000000000000000, 0.0003402600000000 ] - [ 0.0000104600000000, 0.0000000000000000, 0.0000170600000000 ] - [ -0.0001310400000000, 0.0000000000000000, 0.0001636100000000 ] - [ 0.0036989500000000, 0.0000000000000000, -0.0017129100000000 ] - [ -0.0008853100000000, 0.0000000000000000, -0.0010545400000000 ] - [ -0.0022630400000000, 0.0000000000000000, -0.0006534100000000 ] - [ -0.0000579400000000, 0.0000000000000000, 0.0006070900000000 ] - [ 0.0002413200000000, 0.0000000000000000, -0.0006608100000000 ] - [ -0.0012064300000000, -0.0000967600000000, -0.0008015900000000 ] - [ 0.0011865000000000, -0.0001258800000000, 0.0005713100000000 ] - [ -0.0036375500000000, 0.0030507200000000, 0.0033532700000000 ] - [ -0.0006461400000000, -0.0002558400000000, -0.0001727600000000 ] - [ 0.0011865000000000, 0.0001258800000000, 0.0005713100000000 ] - [ -0.0012064300000000, 0.0000967600000000, -0.0008015900000000 ] - [ -0.0006461400000000, 0.0002558400000000, -0.0001727600000000 ] - [ -0.0036375500000000, -0.0030507200000000, 0.0033532700000000 ] - [ -0.0007081100000000, -0.0000958400000000, 0.0000401100000000 ] - [ 0.0003996200000000, -0.0000606900000000, 0.0005584900000000 ] - [ 0.0266834700000000, -0.0266187500000000, -0.0145834100000000 ] - [ -0.0013064000000000, 0.0008123000000000, 0.0003921500000000 ] - [ 0.0003996200000000, 0.0000606900000000, 0.0005584900000000 ] - [ -0.0007081100000000, 0.0000958400000000, 0.0000401100000000 ] - [ -0.0013064000000000, -0.0008123000000000, 0.0003921500000000 ] - [ 0.0266834700000000, 0.0266187500000000, -0.0145834100000000 ] - [ -0.0025315800000000, 0.0006884200000000, -0.0005077600000000 ] - [ 0.0022880400000000, 0.0004473000000000, -0.0000213600000000 ] - [ 0.0016849400000000, -0.0004945100000000, 0.0013587100000000 ] - [ -0.0005767600000000, 0.0002192600000000, 0.0003882600000000 ] - [ 0.0022880400000000, -0.0004473000000000, -0.0000213600000000 ] - [ -0.0025315800000000, -0.0006884200000000, -0.0005077600000000 ] - [ -0.0005767600000000, -0.0002192600000000, 0.0003882600000000 ] - [ 0.0016849400000000, 0.0004945100000000, 0.0013587100000000 ] - [ -0.0032940700000000, 0.0012002700000000, 0.0004932400000000 ] - [ 0.0003729400000000, 0.0006283600000000, -0.0003753100000000 ] - [ 0.0006845800000000, 0.0015835200000000, -0.0032158900000000 ] - [ 0.0006735600000000, -0.0004750000000000, 0.0007326100000000 ] - [ 0.0003729400000000, -0.0006283600000000, -0.0003753100000000 ] - [ -0.0032940700000000, -0.0012002700000000, 0.0004932400000000 ] - [ 0.0006735600000000, 0.0004750000000000, 0.0007326100000000 ] - [ 0.0006845800000000, -0.0015835200000000, -0.0032158900000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016304900000000, -0.0002262600000000, -0.0000807500000000 ] - [ 0.0004452000000000, -0.0007236700000000, -0.0008795600000000 ] - [ 0.0013076900000000, 0.0000197600000000, -0.0007472900000000 ] - [ -0.0005057900000000, 0.0001490400000000, 0.0006020400000000 ] - [ 0.0004452000000000, 0.0007236700000000, -0.0008795600000000 ] - [ -0.0016304900000000, 0.0002262600000000, -0.0000807500000000 ] - [ -0.0005057900000000, -0.0001490400000000, 0.0006020400000000 ] - [ 0.0013076900000000, -0.0000197600000000, -0.0007472900000000 ] - [ -0.0010233300000000, -0.0000955900000000, 0.0005717200000000 ] - [ 0.0004039500000000, 0.0000219400000000, -0.0001365600000000 ] - [ 0.0020381300000000, 0.0026523800000000, -0.0041515100000000 ] - [ 0.0001190500000000, -0.0005839300000000, 0.0006934100000000 ] - [ 0.0004039500000000, -0.0000219400000000, -0.0001365600000000 ] - [ -0.0010233300000000, 0.0000955900000000, 0.0005717200000000 ] - [ 0.0001190500000000, 0.0005839300000000, 0.0006934100000000 ] - [ 0.0020381300000000, -0.0026523800000000, -0.0041515100000000 ] - [ -0.0010563000000000, -0.0006930000000000, -0.0003203000000000 ] - [ 0.0045520800000000, 0.0023699600000000, 0.0018318800000000 ] - [ 0.0003463300000000, -0.0000618300000000, 0.0009608600000000 ] - [ -0.0004040500000000, 0.0000156000000000, -0.0001515900000000 ] - [ 0.0045520800000000, -0.0023699600000000, 0.0018318800000000 ] - [ -0.0010563000000000, 0.0006930000000000, -0.0003203000000000 ] - [ -0.0004040500000000, -0.0000156000000000, -0.0001515900000000 ] - [ 0.0003463300000000, 0.0000618300000000, 0.0009608600000000 ] - [ -0.0030573300000000, -0.0006119100000000, 0.0009945400000000 ] - [ -0.0000196100000000, -0.0004860300000000, -0.0008395300000000 ] - [ -0.0000617000000000, -0.0003322200000000, -0.0004636800000000 ] - [ -0.0009454000000000, 0.0003458300000000, -0.0010923000000000 ] - [ -0.0000196100000000, 0.0004860300000000, -0.0008395300000000 ] - [ -0.0030573300000000, 0.0006119100000000, 0.0009945400000000 ] - [ 0.0008527800000000, -0.0004126600000000, 0.0007202800000000 ] - [ -0.0009454000000000, -0.0003458300000000, -0.0010923000000000 ] - [ -0.0004742800000000, 0.0001365000000000, -0.0002774200000000 ] - [ 0.0008420000000000, 0.0006160800000000, 0.0000328500000000 ] - [ 0.0000439800000000, -0.0001611100000000, 0.0021915800000000 ] - [ -0.0002389000000000, -0.0002498900000000, 0.0001298800000000 ] - [ 0.0008420000000000, -0.0006160800000000, 0.0000328500000000 ] - [ -0.0004742800000000, -0.0001365000000000, -0.0002774200000000 ] - [ -0.0002389000000000, 0.0002498900000000, 0.0001298800000000 ] - [ 0.0000439800000000, 0.0001611100000000, 0.0021915800000000 ] - [ 0.0022657700000000, 0.0000000000000000, 0.0003123400000000 ] - [ -0.0008654400000000, 0.0000000000000000, -0.0001029200000000 ] - [ -0.0001535600000000, 0.0000000000000000, 0.0001916400000000 ] - [ -0.0010371700000000, 0.0000000000000000, 0.0000402800000000 ] - [ 0.0520696700000000, 0.0000000000000000, -0.0450494400000000 ] - [ -0.0004215500000000, 0.0000000000000000, 0.0002448900000000 ] - [ -0.0001049300000000, 0.0000000000000000, 0.0001681200000000 ] - [ 0.0000086500000000, 0.0000000000000000, 0.0000710400000000 ] - [ 0.0005292000000000, 0.0000000000000000, 0.0003665800000000 ] - [ -0.0002132800000000, 0.0000000000000000, 0.0001364900000000 ] - [ -0.0015796100000000, 0.0000000000000000, -0.0003141100000000 ] - [ 0.0003761000000000, 0.0000000000000000, 0.0002864600000000 ] - [ 0.0050807600000000, 0.0000000000000000, 0.0012382300000000 ] - [ 0.0000158600000000, 0.0000000000000000, 0.0004733400000000 ] - [ -0.0010309300000000, 0.0000000000000000, 0.0003356100000000 ] - [ 0.0002964300000000, 0.0000000000000000, -0.0003914200000000 ] - [ -0.0007602300000000, 0.0000000000000000, 0.0000828100000000 ] - [ -0.0001115200000000, 0.0000000000000000, 0.0004180600000000 ] - [ -0.0000958100000000, 0.0000000000000000, 0.0000387400000000 ] - [ 0.0001230800000000, 0.0000000000000000, -0.0000996500000000 ] - [ -0.0064120100000000, -0.0108727000000000, 0.0071006400000000 ] - [ -0.0015378200000000, 0.0000325500000000, -0.0000303100000000 ] - [ -0.0000617000000000, 0.0003322200000000, -0.0004636800000000 ] - [ -0.0000463800000000, 0.0002931900000000, 0.0004978800000000 ] - [ -0.0015378200000000, -0.0000325500000000, -0.0000303100000000 ] - [ -0.0064120100000000, 0.0108727000000000, 0.0071006400000000 ] - [ -0.0000463800000000, -0.0002931900000000, 0.0004978800000000 ] - [ 0.0008527800000000, 0.0004126600000000, 0.0007202800000000 ] - [ 0.0001757900000000, 0.0000000000000000, -0.0002869600000000 ] - [ 0.0002916100000000, 0.0000000000000000, -0.0000701400000000 ] - [ -0.0001770700000000, 0.0000000000000000, -0.0002139600000000 ] - [ -0.0035520500000000, 0.0000000000000000, 0.0019348700000000 ] - [ 0.0002742000000000, 0.0000000000000000, -0.0003442400000000 ] - [ 0.0028619600000000, 0.0000000000000000, 0.0020425100000000 ] - [ -0.0005527600000000, 0.0000000000000000, 0.0007873400000000 ] - [ 0.0003684100000000, 0.0000000000000000, -0.0007411000000000 ] - [ 0.0002060900000000, 0.0002201900000000, 0.0005019900000000 ] - [ -0.0002035800000000, 0.0002503800000000, -0.0002608200000000 ] - [ 0.0026501300000000, -0.0031762400000000, -0.0030334700000000 ] - [ 0.0016353500000000, 0.0001315600000000, -0.0001386400000000 ] - [ -0.0002035800000000, -0.0002503800000000, -0.0002608200000000 ] - [ 0.0002060900000000, -0.0002201900000000, 0.0005019900000000 ] - [ 0.0016353500000000, -0.0001315600000000, -0.0001386400000000 ] - [ 0.0026501300000000, 0.0031762400000000, -0.0030334700000000 ] - [ 0.0011117900000000, -0.0001490100000000, -0.0007259600000000 ] - [ -0.0008054800000000, -0.0001853600000000, 0.0001250500000000 ] - [ -0.0267908800000000, 0.0272374800000000, 0.0155195100000000 ] - [ 0.0008999700000000, -0.0005718700000000, -0.0010848900000000 ] - [ -0.0008054800000000, 0.0001853600000000, 0.0001250500000000 ] - [ 0.0011117900000000, 0.0001490100000000, -0.0007259600000000 ] - [ 0.0008999700000000, 0.0005718700000000, -0.0010848900000000 ] - [ -0.0267908800000000, -0.0272374800000000, 0.0155195100000000 ] - [ 0.0024838300000000, -0.0012608300000000, 0.0008908200000000 ] - [ -0.0022123900000000, -0.0009976100000000, -0.0003245900000000 ] - [ -0.0017099600000000, 0.0010436500000000, -0.0017321500000000 ] - [ 0.0006278400000000, 0.0003415300000000, -0.0000157400000000 ] - [ -0.0022123900000000, 0.0009976100000000, -0.0003245900000000 ] - [ 0.0024838300000000, 0.0012608300000000, 0.0008908200000000 ] - [ 0.0006278400000000, -0.0003415300000000, -0.0000157400000000 ] - [ -0.0017099600000000, -0.0010436500000000, -0.0017321500000000 ] - [ 0.0019931900000000, -0.0000470800000000, -0.0006327100000000 ] - [ 0.0009294600000000, 0.0005261800000000, 0.0005184900000000 ] - [ -0.0020145500000000, -0.0027779200000000, 0.0033437300000000 ] - [ 0.0006205900000000, -0.0006800600000000, -0.0008850800000000 ] - [ 0.0009294600000000, -0.0005261800000000, 0.0005184900000000 ] - [ 0.0019931900000000, 0.0000470800000000, -0.0006327100000000 ] - [ 0.0006205900000000, 0.0006800600000000, -0.0008850800000000 ] - [ -0.0020145500000000, 0.0027779200000000, 0.0033437300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000297500000000, -0.0004080900000000, 0.0004089800000000 ] - [ 0.0030648300000000, 0.0009049700000000, 0.0024093300000000 ] - [ 0.0005797800000000, -0.0010081100000000, -0.0010492400000000 ] - [ -0.0000395800000000, 0.0002019900000000, 0.0003666700000000 ] - [ -0.0033132100000000, 0.0011252600000000, -0.0031191300000000 ] - [ 0.0002362100000000, -0.0001960900000000, 0.0003141400000000 ] - [ -0.0002228200000000, -0.0000111300000000, 0.0003553900000000 ] - [ -0.0003245400000000, -0.0011992300000000, 0.0003339200000000 ] - [ -0.0006251900000000, -0.0001780800000000, 0.0003987700000000 ] - [ 0.0005059000000000, 0.0002677200000000, 0.0002922300000000 ] - [ -0.0014102500000000, 0.0030611000000000, -0.0116088100000000 ] - [ 0.0006494700000000, 0.0001085200000000, -0.0001654300000000 ] - [ 0.0002472300000000, 0.0002467000000000, -0.0004212300000000 ] - [ -0.0001253800000000, -0.0002022900000000, -0.0002671900000000 ] - [ 0.0001013900000000, 0.0001300100000000, 0.0002991100000000 ] - [ 0.0006075800000000, 0.0029939300000000, 0.0113012000000000 ] - [ 0.0007974100000000, 0.0000470800000000, -0.0006139900000000 ] - [ 0.0015582300000000, 0.0286601900000000, 0.0147012600000000 ] - [ 0.0002789500000000, -0.0001236100000000, 0.0001105200000000 ] - [ -0.0001186700000000, 0.0000194600000000, -0.0002773300000000 ] - [ -0.0018680500000000, 0.0279678400000000, -0.0136203700000000 ] - [ -0.0005268500000000, -0.0000114700000000, -0.0002041100000000 ] - [ -0.0001519700000000, 0.0000737300000000, -0.0005421300000000 ] - [ -0.0000089900000000, -0.0000671600000000, 0.0007095100000000 ] - [ -0.0028322800000000, 0.0000041700000000, 0.0009750100000000 ] - [ 0.0012546000000000, -0.0005741700000000, -0.0003804400000000 ] - [ 0.0001507400000000, -0.0002889000000000, -0.0004455200000000 ] - [ -0.0025002800000000, 0.0007160800000000, -0.0021883300000000 ] - [ -0.0001235800000000, 0.0002214400000000, -0.0006870100000000 ] - [ 0.0017157500000000, 0.0007990800000000, 0.0000901600000000 ] - [ 0.0001741800000000, -0.0003783800000000, 0.0008956100000000 ] - [ 0.0013703000000000, -0.0000737800000000, 0.0011121700000000 ] - [ 0.0006088000000000, 0.0004058200000000, 0.0001917400000000 ] - [ -0.0004387600000000, -0.0001063100000000, 0.0037777900000000 ] - [ 0.0004210000000000, 0.0002286200000000, -0.0021853900000000 ] - [ -0.0000182400000000, -0.0003280200000000, 0.0000800700000000 ] - [ 0.0005137700000000, -0.0007142000000000, -0.0040837200000000 ] - [ -0.0006886900000000, -0.0002203200000000, 0.0001284100000000 ] - [ 0.0000981500000000, 0.0002973600000000, 0.0002416900000000 ] - [ -0.0005001000000000, 0.0008540600000000, 0.0018566100000000 ] - [ 0.0009498300000000, -0.0014504800000000, 0.0002434700000000 ] - [ -0.0009326300000000, 0.0003622100000000, -0.0002349300000000 ] - [ 0.0009328800000000, -0.0012179100000000, -0.0002346700000000 ] - [ -0.0009300300000000, 0.0008291400000000, 0.0002351700000000 ] - [ -0.0018090800000000, -0.3400458200000000, 0.0044405100000000 ] - [ -0.0001491800000000, 0.0006727100000000, 0.0000433700000000 ] - [ 0.0001470200000000, -0.0003342800000000, 0.0000417800000000 ] - [ -0.0001474100000000, 0.0004850400000000, -0.0000400700000000 ] - [ -0.0000059400000000, -0.0013551200000000, -0.0000685900000000 ] - [ 0.0000004300000000, 0.0002142600000000, 0.0000698800000000 ] - [ 0.0000025700000000, -0.0010432500000000, 0.0000698000000000 ] - [ -0.0000006600000000, 0.0083034500000000, -0.0000509300000000 ] - [ -0.0001516500000000, -0.0122928800000000, -0.0000546200000000 ] - [ 0.0001689800000000, 0.0003711300000000, 0.0001374300000000 ] - [ -0.0001671900000000, -0.0004548100000000, 0.0001348300000000 ] - [ 0.0001691100000000, 0.0013228400000000, -0.0001351200000000 ] - [ -0.0003255400000000, -0.0004271900000000, 0.0000780800000000 ] - [ 0.0003279000000000, 0.0057291700000000, -0.0000800300000000 ] - [ -0.0003261100000000, -0.0013487200000000, -0.0000771400000000 ] - [ 0.0003260900000000, 0.0010657200000000, 0.0000767300000000 ] - [ 0.0136742600000000, 0.0088960300000000, -0.0080177000000000 ] - [ -0.0005447100000000, -0.0000174900000000, -0.0003551400000000 ] - [ 0.0010621200000000, -0.0000704300000000, -0.0001040200000000 ] - [ -0.0002890300000000, 0.0003894600000000, 0.0007052800000000 ] - [ -0.0006635600000000, 0.0001979900000000, -0.0001936300000000 ] - [ -0.0122965300000000, 0.0090692300000000, 0.0084972400000000 ] - [ -0.0009273700000000, 0.0001771700000000, -0.0001570400000000 ] - [ 0.0009543800000000, 0.0004154500000000, 0.0001696800000000 ] - [ -0.0001517700000000, -0.0003660700000000, 0.0000264200000000 ] - [ 0.0001519600000000, 0.0001864500000000, -0.0000269000000000 ] - [ -0.0001457400000000, -0.0036182900000000, -0.0000244500000000 ] - [ 0.0001672500000000, 0.0025089000000000, 0.0000117400000000 ] - [ -0.0003066700000000, -0.0004413800000000, -0.0006977200000000 ] - [ 0.0003139700000000, 0.0019355600000000, 0.0006985300000000 ] - [ -0.0003065200000000, -0.0005180500000000, 0.0006975400000000 ] - [ 0.0003055000000000, 0.0002836500000000, -0.0006994200000000 ] - [ 0.0013940000000000, -0.0007391200000000, 0.0000941600000000 ] - [ 0.0004384500000000, 0.0008480700000000, 0.0023515900000000 ] - [ 0.0040413300000000, -0.0082146000000000, -0.0033718200000000 ] - [ 0.0001806900000000, 0.0002353000000000, -0.0002937500000000 ] - [ 0.0005676600000000, 0.0007209600000000, -0.0020540900000000 ] - [ -0.0023955300000000, -0.0008702300000000, -0.0003985500000000 ] - [ 0.0008133400000000, 0.0003599000000000, -0.0000170800000000 ] - [ -0.0050436300000000, -0.0080949400000000, 0.0036826600000000 ] - [ 0.0003254000000000, 0.0002460500000000, -0.0001196000000000 ] - [ 0.0000248600000000, -0.0008198200000000, 0.0002867500000000 ] - [ -0.0233918600000000, 0.1310007200000000, 0.0573087300000000 ] - [ 0.0003051000000000, -0.0006780400000000, -0.0007837600000000 ] - [ -0.0004306600000000, -0.0005695400000000, 0.0004025400000000 ] - [ 0.0000790200000000, 0.0004924500000000, -0.0005745000000000 ] - [ -0.0007105600000000, -0.0009299600000000, 0.0000866600000000 ] - [ 0.0256493300000000, 0.1377846000000000, -0.0611639300000000 ] - [ 0.0006683400000000, 0.0006084000000000, 0.0004686700000000 ] - [ 0.0050109700000000, -0.0059549400000000, 0.0162248600000000 ] - [ 0.0002071200000000, 0.0020171500000000, -0.0013867500000000 ] - [ 0.0000656400000000, 0.0000718900000000, 0.0002505200000000 ] - [ -0.0049902800000000, -0.0053683700000000, -0.0166643000000000 ] - [ -0.0007134700000000, 0.0011559900000000, -0.0000939000000000 ] - [ -0.0000253100000000, -0.0004824700000000, 0.0001246400000000 ] - [ -0.0002231600000000, 0.0014737000000000, 0.0010080200000000 ] - [ -0.0016591700000000, 0.0023263000000000, 0.0004754000000000 ] - [ 0.0024089500000000, -0.0009383600000000, 0.0017611100000000 ] - [ -0.0001315600000000, 0.0068290500000000, -0.0075556300000000 ] - [ 0.0009620400000000, -0.0012478900000000, -0.0002228700000000 ] - [ -0.0011250600000000, -0.0020852600000000, -0.0016164500000000 ] - [ 0.0003658000000000, 0.0011742800000000, -0.0006221400000000 ] - [ 0.0003308000000000, -0.0000980200000000, 0.0000754800000000 ] - [ -0.0012021200000000, 0.0080875700000000, 0.0077210500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002379900000000, -0.0000791100000000, -0.0001704900000000 ] - [ 0.0017363600000000, 0.0006061600000000, 0.0004450700000000 ] - [ -0.0016579100000000, -0.0020979700000000, 0.0021843500000000 ] - [ -0.0005306600000000, 0.0001998700000000, 0.0009583600000000 ] - [ 0.0017363600000000, -0.0006061600000000, 0.0004450700000000 ] - [ -0.0002379900000000, 0.0000791100000000, -0.0001704900000000 ] - [ -0.0005306600000000, -0.0001998700000000, 0.0009583600000000 ] - [ -0.0016579100000000, 0.0020979700000000, 0.0021843500000000 ] - [ -0.0004582900000000, -0.0000141700000000, 0.0001587300000000 ] - [ 0.0004791700000000, -0.0001774100000000, 0.0010028800000000 ] - [ -0.0004569000000000, -0.0043168900000000, -0.0011856600000000 ] - [ -0.0001754500000000, -0.0005895500000000, 0.0004606200000000 ] - [ 0.0004791700000000, 0.0001774100000000, 0.0010028800000000 ] - [ -0.0004582900000000, 0.0000141700000000, 0.0001587300000000 ] - [ -0.0001754500000000, 0.0005895500000000, 0.0004606200000000 ] - [ -0.0004569000000000, 0.0043168900000000, -0.0011856600000000 ] - [ -0.0006296000000000, -0.0001072400000000, -0.0016627500000000 ] - [ 0.0001394300000000, 0.0112939300000000, -0.0003698900000000 ] - [ -0.0003261600000000, -0.0006232400000000, 0.0021715800000000 ] - [ -0.0001767900000000, 0.0001774500000000, 0.0003519700000000 ] - [ 0.0001394300000000, -0.0112939300000000, -0.0003698900000000 ] - [ -0.0006296000000000, 0.0001072400000000, -0.0016627500000000 ] - [ -0.0001767900000000, -0.0001774500000000, 0.0003519700000000 ] - [ -0.0003261600000000, 0.0006232400000000, 0.0021715800000000 ] - [ -0.0014065000000000, -0.0005179400000000, 0.0003619400000000 ] - [ 0.0011221200000000, -0.0004745800000000, -0.0003712300000000 ] - [ 0.0014253100000000, 0.0000351600000000, -0.0000317700000000 ] - [ 0.0010433600000000, -0.0005160200000000, 0.0000392100000000 ] - [ 0.0011221200000000, 0.0004745800000000, -0.0003712300000000 ] - [ -0.0014065000000000, 0.0005179400000000, 0.0003619400000000 ] - [ 0.0000545100000000, -0.0003056700000000, 0.0014667800000000 ] - [ 0.0010433600000000, 0.0005160200000000, 0.0000392100000000 ] - [ 0.0005870800000000, 0.0000738700000000, -0.0009304800000000 ] - [ -0.0001434400000000, 0.0010751600000000, 0.0027995700000000 ] - [ -0.0007262600000000, -0.0006374300000000, -0.0005612300000000 ] - [ 0.0001367900000000, -0.0004181900000000, 0.0006857000000000 ] - [ -0.0001434400000000, -0.0010751600000000, 0.0027995700000000 ] - [ 0.0005870800000000, -0.0000738700000000, -0.0009304800000000 ] - [ 0.0001367900000000, 0.0004181900000000, 0.0006857000000000 ] - [ -0.0007262600000000, 0.0006374300000000, -0.0005612300000000 ] - [ 0.0053657000000000, 0.0000000000000000, 0.0029100700000000 ] - [ -0.0010383200000000, 0.0000000000000000, 0.0002989100000000 ] - [ 0.0008464100000000, 0.0000000000000000, -0.0006682400000000 ] - [ -0.0005061800000000, 0.0000000000000000, 0.0003041500000000 ] - [ 0.0445790100000000, 0.0000000000000000, -0.1348359900000000 ] - [ -0.0003516800000000, 0.0000000000000000, -0.0002073600000000 ] - [ 0.0002746200000000, 0.0000000000000000, 0.0002949000000000 ] - [ -0.0000344300000000, 0.0000000000000000, 0.0008532100000000 ] - [ -0.0015221800000000, 0.0000000000000000, 0.0007733400000000 ] - [ -0.0000690800000000, 0.0000000000000000, 0.0003702400000000 ] - [ 0.0001803400000000, 0.0000000000000000, -0.0006924100000000 ] - [ 0.0001749800000000, 0.0000000000000000, 0.0011014600000000 ] - [ 0.0029013000000000, 0.0000000000000000, 0.0250831300000000 ] - [ 0.0000075000000000, 0.0000000000000000, 0.0005433100000000 ] - [ -0.0001106800000000, 0.0000000000000000, -0.0000762500000000 ] - [ 0.0005024900000000, 0.0000000000000000, 0.0008502200000000 ] - [ -0.0002788100000000, 0.0000000000000000, 0.0001209500000000 ] - [ 0.0001681800000000, 0.0000000000000000, -0.0005127600000000 ] - [ -0.0003073900000000, 0.0000000000000000, 0.0011138600000000 ] - [ 0.0009077400000000, 0.0000000000000000, 0.0000340500000000 ] - [ -0.0019063200000000, -0.0031281300000000, -0.0009777700000000 ] - [ -0.0007855800000000, -0.0001240900000000, -0.0003426600000000 ] - [ 0.0014253100000000, -0.0000351600000000, -0.0000317700000000 ] - [ 0.0001098000000000, 0.0005204900000000, 0.0017040100000000 ] - [ -0.0007855800000000, 0.0001240900000000, -0.0003426600000000 ] - [ -0.0019063200000000, 0.0031281300000000, -0.0009777700000000 ] - [ 0.0001098000000000, -0.0005204900000000, 0.0017040100000000 ] - [ 0.0000545100000000, 0.0003056700000000, 0.0014667800000000 ] - [ 0.0000201300000000, 0.0000000000000000, -0.0002600900000000 ] - [ 0.0001887700000000, 0.0000000000000000, -0.0005131700000000 ] - [ 0.0000355200000000, 0.0000000000000000, 0.0017743800000000 ] - [ -0.0015743500000000, 0.0000000000000000, 0.0028854800000000 ] - [ -0.0002460000000000, 0.0000000000000000, -0.0001664400000000 ] - [ -0.0016076000000000, 0.0000000000000000, 0.0016957400000000 ] - [ -0.0003596000000000, 0.0000000000000000, -0.0004105500000000 ] - [ 0.0000690900000000, 0.0000000000000000, -0.0017559800000000 ] - [ -0.0025888200000000, 0.0002159700000000, 0.0004366600000000 ] - [ 0.0006517600000000, 0.0003270400000000, -0.0036507300000000 ] - [ 0.0007812900000000, -0.0009972700000000, 0.0001636200000000 ] - [ 0.0002038400000000, -0.0000530000000000, -0.0005484100000000 ] - [ 0.0006517600000000, -0.0003270400000000, -0.0036507300000000 ] - [ -0.0025888200000000, -0.0002159700000000, 0.0004366600000000 ] - [ 0.0002038400000000, 0.0000530000000000, -0.0005484100000000 ] - [ 0.0007812900000000, 0.0009972700000000, 0.0001636200000000 ] - [ -0.0003125600000000, 0.0000158700000000, -0.0009595000000000 ] - [ -0.0007357900000000, -0.0007754200000000, -0.0021007100000000 ] - [ -0.0160818300000000, 0.0663220500000000, 0.0589670400000000 ] - [ 0.0005598200000000, -0.0001593600000000, 0.0001611100000000 ] - [ -0.0007357900000000, 0.0007754200000000, -0.0021007100000000 ] - [ -0.0003125600000000, -0.0000158700000000, -0.0009595000000000 ] - [ 0.0005598200000000, 0.0001593600000000, 0.0001611100000000 ] - [ -0.0160818300000000, -0.0663220500000000, 0.0589670400000000 ] - [ 0.0001605400000000, -0.0004525200000000, 0.0023428200000000 ] - [ -0.0020376600000000, 0.0021451100000000, -0.0034012500000000 ] - [ 0.0035398100000000, -0.0011009800000000, -0.0023770200000000 ] - [ 0.0003163200000000, 0.0002239300000000, -0.0008163200000000 ] - [ -0.0020376600000000, -0.0021451100000000, -0.0034012500000000 ] - [ 0.0001605400000000, 0.0004525200000000, 0.0023428200000000 ] - [ 0.0003163200000000, -0.0002239300000000, -0.0008163200000000 ] - [ 0.0035398100000000, 0.0011009800000000, -0.0023770200000000 ] - [ -0.0000869400000000, 0.0002909900000000, 0.0002539500000000 ] - [ -0.0008776000000000, 0.0006792000000000, -0.0013097900000000 ] - [ -0.0060241200000000, -0.0087513900000000, -0.0045776700000000 ] - [ 0.0012081300000000, -0.0008447400000000, -0.0012247200000000 ] - [ -0.0008776000000000, -0.0006792000000000, -0.0013097900000000 ] - [ -0.0000869400000000, -0.0002909900000000, 0.0002539500000000 ] - [ 0.0012081300000000, 0.0008447400000000, -0.0012247200000000 ] - [ -0.0060241200000000, 0.0087513900000000, -0.0045776700000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004907800000000, -0.0001317600000000, 0.0009021700000000 ] - [ -0.0019974700000000, -0.0008141400000000, -0.0011789200000000 ] - [ 0.0019259100000000, 0.0023279800000000, -0.0029288500000000 ] - [ 0.0002749100000000, 0.0000107400000000, -0.0002264100000000 ] - [ -0.0019974700000000, 0.0008141400000000, -0.0011789200000000 ] - [ 0.0004907800000000, 0.0001317600000000, 0.0009021700000000 ] - [ 0.0002749100000000, -0.0000107400000000, -0.0002264100000000 ] - [ 0.0019259100000000, -0.0023279800000000, -0.0029288500000000 ] - [ -0.0002970500000000, 0.0000435500000000, -0.0000213900000000 ] - [ 0.0002762500000000, 0.0002054300000000, -0.0011396100000000 ] - [ -0.0003028800000000, 0.0043276900000000, 0.0010657500000000 ] - [ 0.0009305200000000, 0.0005601700000000, -0.0003242400000000 ] - [ 0.0002762500000000, -0.0002054300000000, -0.0011396100000000 ] - [ -0.0002970500000000, -0.0000435500000000, -0.0000213900000000 ] - [ 0.0009305200000000, -0.0005601700000000, -0.0003242400000000 ] - [ -0.0003028800000000, -0.0043276900000000, 0.0010657500000000 ] - [ 0.0008899300000000, 0.0001541700000000, 0.0008408200000000 ] - [ -0.0004195500000000, -0.0111934700000000, 0.0011667900000000 ] - [ 0.0005871400000000, 0.0005775500000000, -0.0013513200000000 ] - [ -0.0000823800000000, -0.0002226700000000, -0.0011684800000000 ] - [ -0.0004195500000000, 0.0111934700000000, 0.0011667900000000 ] - [ 0.0008899300000000, -0.0001541700000000, 0.0008408200000000 ] - [ -0.0000823800000000, 0.0002226700000000, -0.0011684800000000 ] - [ 0.0005871400000000, -0.0005775500000000, -0.0013513200000000 ] - [ 0.0002748600000000, -0.0002708200000000, 0.0007159000000000 ] - [ 0.0000137400000000, -0.0003155100000000, -0.0007026000000000 ] - [ -0.0002070900000000, -0.0002554600000000, -0.0005207700000000 ] - [ -0.0021860900000000, 0.0013099500000000, -0.0011102800000000 ] - [ 0.0000137400000000, 0.0003155100000000, -0.0007026000000000 ] - [ 0.0002748600000000, 0.0002708200000000, 0.0007159000000000 ] - [ 0.0010757900000000, -0.0004826200000000, -0.0003940100000000 ] - [ -0.0021860900000000, -0.0013099500000000, -0.0011102800000000 ] - [ -0.0006613100000000, 0.0005538400000000, 0.0012471900000000 ] - [ 0.0002173500000000, -0.0004375800000000, -0.0031197600000000 ] - [ 0.0006532700000000, 0.0000086100000000, 0.0002484700000000 ] - [ -0.0000642600000000, -0.0002091800000000, -0.0003734000000000 ] - [ 0.0002173500000000, 0.0004375800000000, -0.0031197600000000 ] - [ -0.0006613100000000, -0.0005538400000000, 0.0012471900000000 ] - [ -0.0000642600000000, 0.0002091800000000, -0.0003734000000000 ] - [ 0.0006532700000000, -0.0000086100000000, 0.0002484700000000 ] - [ -0.0035463600000000, 0.0000000000000000, -0.0024545200000000 ] - [ -0.0008193700000000, 0.0000000000000000, -0.0007671400000000 ] - [ 0.0010089700000000, 0.0000000000000000, 0.0002035600000000 ] - [ -0.0013509800000000, 0.0000000000000000, 0.0001613800000000 ] - [ -0.0448218300000000, 0.0000000000000000, 0.1347441300000000 ] - [ 0.0000520300000000, 0.0000000000000000, 0.0002920300000000 ] - [ 0.0000256800000000, 0.0000000000000000, -0.0002062100000000 ] - [ -0.0002641700000000, 0.0000000000000000, -0.0009400700000000 ] - [ 0.0015341400000000, 0.0000000000000000, -0.0009071900000000 ] - [ 0.0000646500000000, 0.0000000000000000, -0.0002381900000000 ] - [ -0.0001753700000000, 0.0000000000000000, 0.0008243600000000 ] - [ -0.0001809400000000, 0.0000000000000000, -0.0012395900000000 ] - [ -0.0032291300000000, 0.0000000000000000, -0.0259020300000000 ] - [ 0.0003229100000000, 0.0000000000000000, -0.0002781000000000 ] - [ -0.0002223000000000, 0.0000000000000000, 0.0003458300000000 ] - [ -0.0001706500000000, 0.0000000000000000, -0.0011199800000000 ] - [ -0.0003856200000000, 0.0000000000000000, 0.0000175000000000 ] - [ 0.0004894400000000, 0.0000000000000000, 0.0003802300000000 ] - [ -0.0003560000000000, 0.0000000000000000, -0.0012536000000000 ] - [ -0.0002452200000000, 0.0000000000000000, 0.0001037700000000 ] - [ 0.0031270500000000, 0.0028951900000000, 0.0015615500000000 ] - [ -0.0004370300000000, -0.0000957200000000, -0.0002109700000000 ] - [ -0.0002070900000000, 0.0002554600000000, -0.0005207700000000 ] - [ -0.0013263800000000, -0.0002971800000000, -0.0011505100000000 ] - [ -0.0004370300000000, 0.0000957200000000, -0.0002109700000000 ] - [ 0.0031270500000000, -0.0028951900000000, 0.0015615500000000 ] - [ -0.0013263800000000, 0.0002971800000000, -0.0011505100000000 ] - [ 0.0010757900000000, 0.0004826200000000, -0.0003940100000000 ] - [ -0.0003227700000000, 0.0000000000000000, 0.0003118900000000 ] - [ 0.0001126100000000, 0.0000000000000000, 0.0004611200000000 ] - [ -0.0003418500000000, 0.0000000000000000, -0.0018303700000000 ] - [ 0.0017036200000000, 0.0000000000000000, -0.0027153600000000 ] - [ -0.0003656400000000, 0.0000000000000000, -0.0012293900000000 ] - [ 0.0022229400000000, 0.0000000000000000, -0.0002916900000000 ] - [ -0.0002521300000000, 0.0000000000000000, 0.0018083500000000 ] - [ 0.0005447500000000, 0.0000000000000000, 0.0003612400000000 ] - [ 0.0016055400000000, -0.0000978500000000, -0.0007527600000000 ] - [ 0.0003426900000000, -0.0002016600000000, 0.0039621700000000 ] - [ -0.0017576100000000, 0.0008638300000000, 0.0001355400000000 ] - [ 0.0007896300000000, -0.0000715700000000, 0.0002418400000000 ] - [ 0.0003426900000000, 0.0002016600000000, 0.0039621700000000 ] - [ 0.0016055400000000, 0.0000978500000000, -0.0007527600000000 ] - [ 0.0007896300000000, 0.0000715700000000, 0.0002418400000000 ] - [ -0.0017576100000000, -0.0008638300000000, 0.0001355400000000 ] - [ 0.0007261000000000, -0.0002646300000000, 0.0002653700000000 ] - [ 0.0003239000000000, 0.0005272200000000, 0.0027970800000000 ] - [ 0.0168363800000000, -0.0676984300000000, -0.0580823600000000 ] - [ -0.0009683600000000, 0.0004095000000000, -0.0008482600000000 ] - [ 0.0003239000000000, -0.0005272200000000, 0.0027970800000000 ] - [ 0.0007261000000000, 0.0002646300000000, 0.0002653700000000 ] - [ -0.0009683600000000, -0.0004095000000000, -0.0008482600000000 ] - [ 0.0168363800000000, 0.0676984300000000, -0.0580823600000000 ] - [ -0.0002111900000000, -0.0001050500000000, -0.0019691600000000 ] - [ 0.0021035100000000, -0.0026886700000000, 0.0030543900000000 ] - [ -0.0036077600000000, 0.0016732900000000, 0.0020038000000000 ] - [ -0.0002662300000000, 0.0003374700000000, 0.0011916000000000 ] - [ 0.0021035100000000, 0.0026886700000000, 0.0030543900000000 ] - [ -0.0002111900000000, 0.0001050500000000, -0.0019691600000000 ] - [ -0.0002662300000000, -0.0003374700000000, 0.0011916000000000 ] - [ -0.0036077600000000, -0.0016732900000000, 0.0020038000000000 ] - [ -0.0012034800000000, 0.0008617100000000, -0.0004040200000000 ] - [ 0.0021695400000000, 0.0004781000000000, 0.0014599400000000 ] - [ 0.0047588400000000, 0.0076535800000000, 0.0047169500000000 ] - [ 0.0000868000000000, -0.0003127300000000, 0.0010797800000000 ] - [ 0.0021695400000000, -0.0004781000000000, 0.0014599400000000 ] - [ -0.0012034800000000, -0.0008617100000000, -0.0004040200000000 ] - [ 0.0000868000000000, 0.0003127300000000, 0.0010797800000000 ] - [ 0.0047588400000000, -0.0076535800000000, 0.0047169500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012576900000000, -0.0003862200000000, 0.0007957200000000 ] - [ -0.0006730200000000, -0.0001417900000000, -0.0005656000000000 ] - [ 0.0042314600000000, -0.0064380300000000, -0.0005055900000000 ] - [ 0.0004986600000000, 0.0000901700000000, 0.0002449800000000 ] - [ -0.0006730200000000, 0.0001417900000000, -0.0005656000000000 ] - [ 0.0012576900000000, 0.0003862200000000, 0.0007957200000000 ] - [ 0.0004986600000000, -0.0000901700000000, 0.0002449800000000 ] - [ 0.0042314600000000, 0.0064380300000000, -0.0005055900000000 ] - [ 0.0008289700000000, -0.0004753200000000, 0.0002568200000000 ] - [ 0.0002558100000000, 0.0002584600000000, -0.0006247400000000 ] - [ -0.0004204700000000, -0.0014419900000000, -0.0018225100000000 ] - [ 0.0005810700000000, 0.0000159000000000, 0.0001334500000000 ] - [ 0.0002558100000000, -0.0002584600000000, -0.0006247400000000 ] - [ 0.0008289700000000, 0.0004753200000000, 0.0002568200000000 ] - [ 0.0005810700000000, -0.0000159000000000, 0.0001334500000000 ] - [ -0.0004204700000000, 0.0014419900000000, -0.0018225100000000 ] - [ 0.0004658600000000, 0.0000226600000000, -0.0004633300000000 ] - [ -0.0005309300000000, -0.0002606300000000, -0.0002690600000000 ] - [ -0.0039257400000000, 0.0029400900000000, -0.0027414300000000 ] - [ 0.0004182000000000, -0.0003111600000000, -0.0008784900000000 ] - [ -0.0005309300000000, 0.0002606300000000, -0.0002690600000000 ] - [ 0.0004658600000000, -0.0000226600000000, -0.0004633300000000 ] - [ 0.0004182000000000, 0.0003111600000000, -0.0008784900000000 ] - [ -0.0039257400000000, -0.0029400900000000, -0.0027414300000000 ] - [ -0.0009053000000000, -0.0007832500000000, 0.0009566500000000 ] - [ 0.0005536300000000, -0.0003463600000000, -0.0005806900000000 ] - [ 0.0024219000000000, 0.0004584400000000, 0.0000064000000000 ] - [ 0.0019372300000000, -0.0003426300000000, -0.0008221900000000 ] - [ 0.0005536300000000, 0.0003463600000000, -0.0005806900000000 ] - [ -0.0009053000000000, 0.0007832500000000, 0.0009566500000000 ] - [ 0.0007339200000000, -0.0005282000000000, 0.0008016400000000 ] - [ 0.0019372300000000, 0.0003426300000000, -0.0008221900000000 ] - [ 0.0008135400000000, 0.0000260600000000, -0.0004465300000000 ] - [ -0.0000643600000000, 0.0002327100000000, -0.0002025200000000 ] - [ -0.0028666600000000, 0.0046328400000000, 0.0015616400000000 ] - [ 0.0002170700000000, -0.0004006000000000, -0.0000653800000000 ] - [ -0.0000643600000000, -0.0002327100000000, -0.0002025200000000 ] - [ 0.0008135400000000, -0.0000260600000000, -0.0004465300000000 ] - [ 0.0002170700000000, 0.0004006000000000, -0.0000653800000000 ] - [ -0.0028666600000000, -0.0046328400000000, 0.0015616400000000 ] - [ 0.0027552300000000, 0.0000000000000000, 0.0009928400000000 ] - [ -0.0006393200000000, 0.0000000000000000, 0.0000517300000000 ] - [ 0.0025703300000000, 0.0000000000000000, 0.0014200300000000 ] - [ -0.0010616700000000, 0.0000000000000000, 0.0002477400000000 ] - [ -0.0003781400000000, 0.0000000000000000, -0.0015705000000000 ] - [ 0.0000594200000000, 0.0000000000000000, -0.0000209800000000 ] - [ 0.0017343700000000, 0.0000000000000000, -0.0001326800000000 ] - [ -0.0005280600000000, 0.0000000000000000, -0.0002209200000000 ] - [ -0.0764448300000000, 0.0000000000000000, -0.0358525300000000 ] - [ 0.0001928500000000, 0.0000000000000000, -0.0001067700000000 ] - [ 0.0006769400000000, 0.0000000000000000, -0.0000188600000000 ] - [ -0.0001750300000000, 0.0000000000000000, -0.0002289800000000 ] - [ 0.0084711400000000, 0.0000000000000000, -0.0066650100000000 ] - [ 0.0004361900000000, 0.0000000000000000, 0.0001857400000000 ] - [ 0.0008892600000000, 0.0000000000000000, 0.0003624200000000 ] - [ -0.0000740000000000, 0.0000000000000000, -0.0002675100000000 ] - [ -0.0002459100000000, 0.0000000000000000, 0.0000469400000000 ] - [ -0.0002334000000000, 0.0000000000000000, 0.0007579700000000 ] - [ -0.0004206500000000, 0.0000000000000000, 0.0002687400000000 ] - [ 0.0012429900000000, 0.0000000000000000, 0.0000723700000000 ] - [ -0.0014698800000000, -0.0008505100000000, 0.0006907500000000 ] - [ -0.0002667100000000, -0.0002097200000000, -0.0003408800000000 ] - [ 0.0024219000000000, -0.0004584400000000, 0.0000064000000000 ] - [ -0.0018004100000000, 0.0000229200000000, 0.0002702300000000 ] - [ -0.0002667100000000, 0.0002097200000000, -0.0003408800000000 ] - [ -0.0014698800000000, 0.0008505100000000, 0.0006907500000000 ] - [ -0.0018004100000000, -0.0000229200000000, 0.0002702300000000 ] - [ 0.0007339200000000, 0.0005282000000000, 0.0008016400000000 ] - [ -0.0002449200000000, 0.0000000000000000, 0.0002985000000000 ] - [ -0.0002658200000000, 0.0000000000000000, 0.0017736200000000 ] - [ -0.0004338000000000, 0.0000000000000000, 0.0003344800000000 ] - [ -0.0000477700000000, 0.0000000000000000, 0.0001658000000000 ] - [ -0.0004461000000000, 0.0000000000000000, -0.0009104500000000 ] - [ 0.0006767300000000, 0.0000000000000000, 0.0004285200000000 ] - [ -0.0005688000000000, 0.0000000000000000, -0.0002988000000000 ] - [ -0.0003238900000000, 0.0000000000000000, -0.0010656100000000 ] - [ -0.0031513200000000, -0.0003206700000000, 0.0001634900000000 ] - [ 0.0007154900000000, -0.0003727000000000, -0.0002749700000000 ] - [ 0.0010652200000000, -0.0000626600000000, -0.0024807100000000 ] - [ 0.0002743200000000, -0.0001966400000000, 0.0000397400000000 ] - [ 0.0007154900000000, 0.0003727000000000, -0.0002749700000000 ] - [ -0.0031513200000000, 0.0003206700000000, 0.0001634900000000 ] - [ 0.0002743200000000, 0.0001966400000000, 0.0000397400000000 ] - [ 0.0010652200000000, 0.0000626600000000, -0.0024807100000000 ] - [ -0.0027368700000000, -0.0012188100000000, 0.0001731700000000 ] - [ 0.0008561900000000, 0.0005087500000000, 0.0008286300000000 ] - [ 0.0027683900000000, -0.0016833100000000, 0.0033715600000000 ] - [ -0.0007045300000000, 0.0001110000000000, -0.0003144600000000 ] - [ 0.0008561900000000, -0.0005087500000000, 0.0008286300000000 ] - [ -0.0027368700000000, 0.0012188100000000, 0.0001731700000000 ] - [ -0.0007045300000000, -0.0001110000000000, -0.0003144600000000 ] - [ 0.0027683900000000, 0.0016833100000000, 0.0033715600000000 ] - [ -0.0015885900000000, -0.0005338600000000, 0.0004287600000000 ] - [ 0.0007358400000000, -0.0003890300000000, 0.0002441000000000 ] - [ 0.0396364200000000, 0.0533842600000000, 0.0208363700000000 ] - [ -0.0007926000000000, 0.0001594700000000, 0.0006905200000000 ] - [ 0.0007358400000000, 0.0003890300000000, 0.0002441000000000 ] - [ -0.0015885900000000, 0.0005338600000000, 0.0004287600000000 ] - [ -0.0007926000000000, -0.0001594700000000, 0.0006905200000000 ] - [ 0.0396364200000000, -0.0533842600000000, 0.0208363700000000 ] - [ -0.0027682600000000, -0.0011314900000000, -0.0018004300000000 ] - [ 0.0010791000000000, 0.0006904000000000, 0.0004371100000000 ] - [ -0.0062341400000000, -0.0024161700000000, 0.0024454800000000 ] - [ -0.0000328800000000, -0.0005752300000000, -0.0002016000000000 ] - [ 0.0010791000000000, -0.0006904000000000, 0.0004371100000000 ] - [ -0.0027682600000000, 0.0011314900000000, -0.0018004300000000 ] - [ -0.0000328800000000, 0.0005752300000000, -0.0002016000000000 ] - [ -0.0062341400000000, 0.0024161700000000, 0.0024454800000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010127800000000, 0.0001704800000000, -0.0000647600000000 ] - [ 0.0004196900000000, -0.0000711200000000, -0.0001653400000000 ] - [ -0.0040450800000000, 0.0067566600000000, -0.0002407200000000 ] - [ -0.0007472100000000, 0.0001237700000000, 0.0004848400000000 ] - [ 0.0004196900000000, 0.0000711200000000, -0.0001653400000000 ] - [ -0.0010127800000000, -0.0001704800000000, -0.0000647600000000 ] - [ -0.0007472100000000, -0.0001237700000000, 0.0004848400000000 ] - [ -0.0040450800000000, -0.0067566600000000, -0.0002407200000000 ] - [ -0.0015806900000000, 0.0005003500000000, -0.0001197600000000 ] - [ 0.0004930800000000, -0.0002297500000000, 0.0005070200000000 ] - [ -0.0003277400000000, 0.0014195400000000, 0.0016976500000000 ] - [ 0.0001747300000000, -0.0000427100000000, 0.0000033900000000 ] - [ 0.0004930800000000, 0.0002297500000000, 0.0005070200000000 ] - [ -0.0015806900000000, -0.0005003500000000, -0.0001197600000000 ] - [ 0.0001747300000000, 0.0000427100000000, 0.0000033900000000 ] - [ -0.0003277400000000, -0.0014195400000000, 0.0016976500000000 ] - [ -0.0002036000000000, 0.0000202300000000, -0.0003466400000000 ] - [ 0.0002763400000000, 0.0003035800000000, 0.0010849400000000 ] - [ 0.0041924900000000, -0.0030273600000000, 0.0035828400000000 ] - [ -0.0006788200000000, 0.0002664500000000, 0.0000649000000000 ] - [ 0.0002763400000000, -0.0003035800000000, 0.0010849400000000 ] - [ -0.0002036000000000, -0.0000202300000000, -0.0003466400000000 ] - [ -0.0006788200000000, -0.0002664500000000, 0.0000649000000000 ] - [ 0.0041924900000000, 0.0030273600000000, 0.0035828400000000 ] - [ -0.0002241300000000, -0.0000054800000000, 0.0001157600000000 ] - [ 0.0005794500000000, -0.0004419700000000, -0.0004914900000000 ] - [ -0.0012035400000000, -0.0006816000000000, -0.0005597700000000 ] - [ -0.0030774700000000, 0.0011338800000000, -0.0002490000000000 ] - [ 0.0005794500000000, 0.0004419700000000, -0.0004914900000000 ] - [ -0.0002241300000000, 0.0000054800000000, 0.0001157600000000 ] - [ 0.0003922200000000, -0.0002575300000000, 0.0002705900000000 ] - [ -0.0030774700000000, -0.0011338800000000, -0.0002490000000000 ] - [ -0.0008822200000000, 0.0005927500000000, 0.0007606900000000 ] - [ 0.0001389000000000, 0.0003935500000000, -0.0001251400000000 ] - [ 0.0027958500000000, -0.0052202100000000, -0.0018667700000000 ] - [ -0.0001477600000000, -0.0002213000000000, 0.0003786500000000 ] - [ 0.0001389000000000, -0.0003935500000000, -0.0001251400000000 ] - [ -0.0008822200000000, -0.0005927500000000, 0.0007606900000000 ] - [ -0.0001477600000000, 0.0002213000000000, 0.0003786500000000 ] - [ 0.0027958500000000, 0.0052202100000000, -0.0018667700000000 ] - [ -0.0008955500000000, 0.0000000000000000, -0.0005254600000000 ] - [ -0.0012206400000000, 0.0000000000000000, -0.0005237200000000 ] - [ -0.0007087300000000, 0.0000000000000000, -0.0018794600000000 ] - [ -0.0007971500000000, 0.0000000000000000, 0.0002200900000000 ] - [ 0.0006819700000000, 0.0000000000000000, 0.0014916300000000 ] - [ -0.0003567000000000, 0.0000000000000000, 0.0001037200000000 ] - [ -0.0014283800000000, 0.0000000000000000, 0.0002189800000000 ] - [ 0.0002317100000000, 0.0000000000000000, 0.0001382800000000 ] - [ 0.0753338700000000, 0.0000000000000000, 0.0358071500000000 ] - [ -0.0002016400000000, 0.0000000000000000, 0.0002365000000000 ] - [ -0.0006656800000000, 0.0000000000000000, 0.0001472100000000 ] - [ 0.0001704100000000, 0.0000000000000000, 0.0001002100000000 ] - [ -0.0089309800000000, 0.0000000000000000, 0.0065072800000000 ] - [ -0.0000995000000000, 0.0000000000000000, 0.0000823300000000 ] - [ -0.0012236900000000, 0.0000000000000000, -0.0000902700000000 ] - [ 0.0004085500000000, 0.0000000000000000, 0.0000028000000000 ] - [ -0.0004148300000000, 0.0000000000000000, 0.0000925300000000 ] - [ 0.0008916100000000, 0.0000000000000000, -0.0008967300000000 ] - [ -0.0002339200000000, 0.0000000000000000, -0.0004070900000000 ] - [ -0.0005813700000000, 0.0000000000000000, 0.0000692800000000 ] - [ 0.0026881000000000, 0.0006229300000000, -0.0001376800000000 ] - [ -0.0009548100000000, -0.0000140500000000, -0.0002135500000000 ] - [ -0.0012035400000000, 0.0006816000000000, -0.0005597700000000 ] - [ 0.0006039400000000, 0.0002115800000000, 0.0002930600000000 ] - [ -0.0009548100000000, 0.0000140500000000, -0.0002135500000000 ] - [ 0.0026881000000000, -0.0006229300000000, -0.0001376800000000 ] - [ 0.0006039400000000, -0.0002115800000000, 0.0002930600000000 ] - [ 0.0003922200000000, 0.0002575300000000, 0.0002705900000000 ] - [ -0.0000490100000000, 0.0000000000000000, -0.0002458600000000 ] - [ 0.0005722700000000, 0.0000000000000000, -0.0018198100000000 ] - [ 0.0001342700000000, 0.0000000000000000, -0.0003879800000000 ] - [ 0.0003490200000000, 0.0000000000000000, -0.0001145800000000 ] - [ -0.0001632400000000, 0.0000000000000000, -0.0004880400000000 ] - [ -0.0000643800000000, 0.0000000000000000, 0.0009696500000000 ] - [ -0.0000426800000000, 0.0000000000000000, 0.0017003100000000 ] - [ 0.0009373400000000, 0.0000000000000000, -0.0003307300000000 ] - [ 0.0021657600000000, 0.0004422300000000, -0.0004733600000000 ] - [ 0.0002673300000000, 0.0004985000000000, 0.0005866600000000 ] - [ -0.0020500700000000, -0.0000603500000000, 0.0028042200000000 ] - [ 0.0007207500000000, 0.0000757300000000, -0.0003476800000000 ] - [ 0.0002673300000000, -0.0004985000000000, 0.0005866600000000 ] - [ 0.0021657600000000, -0.0004422300000000, -0.0004733600000000 ] - [ 0.0007207500000000, -0.0000757300000000, -0.0003476800000000 ] - [ -0.0020500700000000, 0.0000603500000000, 0.0028042200000000 ] - [ 0.0031401500000000, 0.0009648000000000, -0.0008646300000000 ] - [ -0.0012855300000000, -0.0007670200000000, -0.0001719100000000 ] - [ -0.0023757400000000, 0.0019364400000000, -0.0026914600000000 ] - [ 0.0003002500000000, 0.0001360600000000, -0.0003762500000000 ] - [ -0.0012855300000000, 0.0007670200000000, -0.0001719100000000 ] - [ 0.0031401500000000, -0.0009648000000000, -0.0008646300000000 ] - [ 0.0003002500000000, -0.0001360600000000, -0.0003762500000000 ] - [ -0.0023757400000000, -0.0019364400000000, -0.0026914600000000 ] - [ 0.0015400000000000, -0.0000262800000000, -0.0000552800000000 ] - [ -0.0006875100000000, -0.0001685500000000, -0.0006219900000000 ] - [ -0.0390510800000000, -0.0532685400000000, -0.0213231500000000 ] - [ 0.0008435000000000, 0.0004009100000000, -0.0003126500000000 ] - [ -0.0006875100000000, 0.0001685500000000, -0.0006219900000000 ] - [ 0.0015400000000000, 0.0000262800000000, -0.0000552800000000 ] - [ 0.0008435000000000, -0.0004009100000000, -0.0003126500000000 ] - [ -0.0390510800000000, 0.0532685400000000, -0.0213231500000000 ] - [ 0.0014745500000000, 0.0022819400000000, 0.0016468900000000 ] - [ 0.0002232400000000, 0.0004620600000000, -0.0002987900000000 ] - [ 0.0049548300000000, 0.0012684000000000, -0.0023097200000000 ] - [ 0.0013341500000000, -0.0005784700000000, 0.0000562800000000 ] - [ 0.0002232400000000, -0.0004620600000000, -0.0002987900000000 ] - [ 0.0014745500000000, -0.0022819400000000, 0.0016468900000000 ] - [ 0.0013341500000000, 0.0005784700000000, 0.0000562800000000 ] - [ 0.0049548300000000, -0.0012684000000000, -0.0023097200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003181300000000, -0.0004393900000000, 0.0002056100000000 ] - [ -0.0002305100000000, 0.0002169500000000, -0.0003942500000000 ] - [ -0.0140964200000000, 0.0045378100000000, 0.0004443000000000 ] - [ -0.0002019300000000, 0.0002211800000000, 0.0004897800000000 ] - [ -0.0000346100000000, 0.0004323100000000, -0.0003289100000000 ] - [ 0.0005829700000000, -0.0002264000000000, 0.0005163800000000 ] - [ -0.0000545300000000, 0.0000052300000000, 0.0002338500000000 ] - [ 0.0142168000000000, 0.0043037000000000, -0.0012158300000000 ] - [ -0.0018536200000000, -0.0002966000000000, 0.0000331900000000 ] - [ 0.0011357500000000, 0.0016356500000000, -0.0041180600000000 ] - [ -0.0010458000000000, -0.0010656200000000, 0.0012375600000000 ] - [ 0.0004455200000000, 0.0000704200000000, 0.0001367400000000 ] - [ -0.0003745600000000, 0.0016159400000000, 0.0039634300000000 ] - [ 0.0011072900000000, -0.0003232100000000, 0.0000996300000000 ] - [ 0.0003079500000000, 0.0000913700000000, -0.0000024900000000 ] - [ 0.0002876500000000, -0.0010284600000000, -0.0013841400000000 ] - [ 0.0000875900000000, 0.0000079300000000, -0.0005230200000000 ] - [ -0.0004657200000000, 0.0002861800000000, 0.0010727800000000 ] - [ -0.0005875700000000, 0.0147790000000000, -0.0225645700000000 ] - [ -0.0005662400000000, 0.0001106500000000, -0.0000332900000000 ] - [ 0.0001847000000000, 0.0002284200000000, -0.0002579400000000 ] - [ 0.0001926500000000, -0.0000508900000000, -0.0002904500000000 ] - [ 0.0002886400000000, 0.0001682400000000, -0.0007800300000000 ] - [ 0.0008923700000000, 0.0147634400000000, 0.0231178700000000 ] - [ -0.0026532100000000, -0.0005196800000000, -0.0014434600000000 ] - [ 0.0012058400000000, -0.0006126900000000, -0.0009865500000000 ] - [ 0.0004440900000000, -0.0003241000000000, -0.0004105600000000 ] - [ -0.0034405800000000, 0.0009477700000000, 0.0000506100000000 ] - [ -0.0000817300000000, 0.0001851000000000, -0.0000842000000000 ] - [ 0.0015458700000000, 0.0002673800000000, 0.0025236000000000 ] - [ 0.0001182700000000, -0.0004894700000000, 0.0002988700000000 ] - [ 0.0023254500000000, 0.0001535900000000, -0.0011215900000000 ] - [ 0.0002438500000000, 0.0002954500000000, -0.0002433300000000 ] - [ -0.0001138000000000, 0.0001012600000000, -0.0004492000000000 ] - [ 0.0043506400000000, 0.0238806200000000, 0.0138431800000000 ] - [ -0.0001279500000000, -0.0003728300000000, 0.0002594200000000 ] - [ 0.0001884500000000, -0.0005193400000000, 0.0001314800000000 ] - [ -0.0003153900000000, -0.0003233900000000, 0.0005534800000000 ] - [ 0.0002038300000000, 0.0002472200000000, 0.0000544500000000 ] - [ -0.0043356700000000, 0.0240001400000000, -0.0139697200000000 ] - [ 0.0009369200000000, -0.0026116000000000, 0.0002426500000000 ] - [ -0.0009286900000000, 0.0004299600000000, -0.0002343300000000 ] - [ 0.0009280500000000, -0.0020607800000000, -0.0002387600000000 ] - [ -0.0009303700000000, 0.0005882300000000, 0.0002339600000000 ] - [ 0.0001451700000000, -0.0013591400000000, -0.0000482900000000 ] - [ -0.0001480800000000, 0.0002158900000000, 0.0000417300000000 ] - [ 0.0001457700000000, -0.0010465500000000, 0.0000411100000000 ] - [ -0.0001482500000000, 0.0082989200000000, -0.0000372800000000 ] - [ 0.0037272100000000, -0.3826576100000000, 0.0033800400000000 ] - [ -0.0000008400000000, 0.0005138200000000, 0.0000680300000000 ] - [ 0.0000029900000000, -0.0004968000000000, 0.0000662100000000 ] - [ -0.0000013300000000, 0.0007193300000000, -0.0000681100000000 ] - [ -0.0001198200000000, -0.0071202600000000, -0.0001647300000000 ] - [ 0.0001683200000000, 0.0002117300000000, 0.0001353200000000 ] - [ -0.0001673900000000, -0.0012140800000000, 0.0001349200000000 ] - [ 0.0001667900000000, 0.0020420400000000, -0.0001360600000000 ] - [ -0.0003259600000000, -0.0004397000000000, 0.0000759000000000 ] - [ 0.0003209400000000, 0.0071153500000000, -0.0000586500000000 ] - [ -0.0003258500000000, -0.0017117500000000, -0.0000738000000000 ] - [ 0.0003282300000000, 0.0012935700000000, 0.0000754700000000 ] - [ -0.0015248700000000, -0.0008411000000000, 0.0035027900000000 ] - [ -0.0007458300000000, -0.0000269900000000, -0.0002492600000000 ] - [ 0.0007759000000000, -0.0001124200000000, -0.0001344900000000 ] - [ -0.0027354500000000, 0.0005969900000000, -0.0017852200000000 ] - [ -0.0004627900000000, 0.0001853000000000, -0.0002968500000000 ] - [ 0.0027181500000000, -0.0006114600000000, -0.0029440500000000 ] - [ 0.0015101200000000, 0.0003825300000000, 0.0023290000000000 ] - [ 0.0010053200000000, 0.0003084800000000, 0.0007712900000000 ] - [ -0.0001565900000000, -0.0030723400000000, 0.0000299900000000 ] - [ 0.0001555900000000, 0.0021425300000000, -0.0000348100000000 ] - [ -0.0001517900000000, -0.0004481500000000, -0.0000252300000000 ] - [ 0.0001517700000000, 0.0001921700000000, 0.0000265600000000 ] - [ -0.0003069700000000, -0.0005108600000000, -0.0006993400000000 ] - [ 0.0003059700000000, 0.0006707700000000, 0.0006977300000000 ] - [ -0.0003052100000000, -0.0025390600000000, 0.0006957600000000 ] - [ 0.0003049600000000, 0.0004138200000000, -0.0006993800000000 ] - [ 0.0008851000000000, -0.0007092900000000, -0.0004330900000000 ] - [ -0.0007592300000000, 0.0021727200000000, -0.0011244800000000 ] - [ 0.0004801300000000, -0.0051028700000000, 0.0174474700000000 ] - [ -0.0000958200000000, 0.0002474900000000, -0.0001137300000000 ] - [ 0.0017671500000000, 0.0020486700000000, 0.0014241700000000 ] - [ -0.0018959800000000, -0.0008367800000000, 0.0001284100000000 ] - [ 0.0011002900000000, 0.0003770500000000, -0.0001886500000000 ] - [ -0.0014862600000000, -0.0049444600000000, -0.0172242300000000 ] - [ -0.0008934500000000, 0.0010708700000000, 0.0003201900000000 ] - [ -0.0028965700000000, -0.0100919100000000, -0.0085020100000000 ] - [ -0.0021158900000000, 0.0019125400000000, 0.0015560400000000 ] - [ -0.0002422300000000, -0.0001395900000000, -0.0004024100000000 ] - [ 0.0024903000000000, -0.0098476400000000, 0.0091772600000000 ] - [ 0.0012963400000000, 0.0013095000000000, -0.0010148300000000 ] - [ -0.0001635400000000, -0.0003878000000000, -0.0002942900000000 ] - [ 0.0025458100000000, 0.0016839600000000, -0.0008345800000000 ] - [ -0.0002305000000000, 0.0002681800000000, 0.0000484600000000 ] - [ -0.0001344000000000, -0.0009822100000000, 0.0000979600000000 ] - [ 0.0515280000000000, 0.1485273000000000, 0.0417929000000000 ] - [ -0.0002697100000000, -0.0001477000000000, 0.0006611300000000 ] - [ 0.0001827500000000, -0.0004263400000000, -0.0004727600000000 ] - [ 0.0001804600000000, 0.0008251000000000, 0.0003306400000000 ] - [ 0.0003024700000000, -0.0007055300000000, -0.0002890200000000 ] - [ -0.0553236100000000, 0.1566784200000000, -0.0453747400000000 ] - [ -0.0030657900000000, 0.0032202900000000, -0.0010046400000000 ] - [ 0.0006998300000000, -0.0014030900000000, -0.0014800800000000 ] - [ -0.0089611700000000, 0.0057146500000000, 0.0076955300000000 ] - [ 0.0008944500000000, -0.0011468600000000, 0.0001347000000000 ] - [ 0.0005995800000000, -0.0025453300000000, 0.0016325400000000 ] - [ 0.0017636700000000, 0.0020465900000000, 0.0008601300000000 ] - [ 0.0004005800000000, 0.0000011700000000, -0.0002836700000000 ] - [ 0.0076470000000000, 0.0069112000000000, -0.0075547800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008430100000000, -0.0002836800000000, 0.0006239100000000 ] - [ 0.0004153900000000, 0.0000932100000000, 0.0006954200000000 ] - [ 0.0018417400000000, -0.0001457300000000, -0.0044955600000000 ] - [ -0.0000857600000000, 0.0001005000000000, 0.0002746300000000 ] - [ 0.0004153900000000, -0.0000932100000000, 0.0006954200000000 ] - [ 0.0008430100000000, 0.0002836800000000, 0.0006239100000000 ] - [ -0.0000857600000000, -0.0001005000000000, 0.0002746300000000 ] - [ 0.0018417400000000, 0.0001457300000000, -0.0044955600000000 ] - [ 0.0001742500000000, -0.0001620700000000, -0.0007762800000000 ] - [ -0.0000420200000000, -0.0004820000000000, 0.0025702800000000 ] - [ -0.0008400900000000, 0.0008855000000000, -0.0001886300000000 ] - [ 0.0004844500000000, -0.0000536300000000, 0.0004564100000000 ] - [ -0.0000420200000000, 0.0004820000000000, 0.0025702800000000 ] - [ 0.0001742500000000, 0.0001620700000000, -0.0007762800000000 ] - [ 0.0004844500000000, 0.0000536300000000, 0.0004564100000000 ] - [ -0.0008400900000000, -0.0008855000000000, -0.0001886300000000 ] - [ 0.0001847400000000, -0.0001452400000000, 0.0001184300000000 ] - [ -0.0003021600000000, 0.0004865700000000, 0.0017475400000000 ] - [ 0.0011473400000000, -0.0129677800000000, 0.0102292600000000 ] - [ -0.0003695800000000, -0.0001322200000000, -0.0011001000000000 ] - [ -0.0003021600000000, -0.0004865700000000, 0.0017475400000000 ] - [ 0.0001847400000000, 0.0001452400000000, 0.0001184300000000 ] - [ -0.0003695800000000, 0.0001322200000000, -0.0011001000000000 ] - [ 0.0011473400000000, 0.0129677800000000, 0.0102292600000000 ] - [ 0.0001990500000000, -0.0005448800000000, 0.0007645300000000 ] - [ 0.0000663000000000, -0.0001351700000000, 0.0001695500000000 ] - [ 0.0006250300000000, -0.0001092400000000, -0.0006143300000000 ] - [ -0.0003222900000000, 0.0006130200000000, -0.0009632800000000 ] - [ 0.0000663000000000, 0.0001351700000000, 0.0001695500000000 ] - [ 0.0001990500000000, 0.0005448800000000, 0.0007645300000000 ] - [ 0.0012511700000000, -0.0005177700000000, 0.0006562400000000 ] - [ -0.0003222900000000, -0.0006130200000000, -0.0009632800000000 ] - [ 0.0000210400000000, 0.0002351800000000, -0.0000136900000000 ] - [ 0.0001010200000000, 0.0001318100000000, 0.0009024100000000 ] - [ 0.0003289300000000, 0.0058135900000000, -0.0019965000000000 ] - [ -0.0002860900000000, -0.0001920800000000, 0.0003050800000000 ] - [ 0.0001010200000000, -0.0001318100000000, 0.0009024100000000 ] - [ 0.0000210400000000, -0.0002351800000000, -0.0000136900000000 ] - [ -0.0002860900000000, 0.0001920800000000, 0.0003050800000000 ] - [ 0.0003289300000000, -0.0058135900000000, -0.0019965000000000 ] - [ -0.0000348200000000, 0.0000000000000000, -0.0013990400000000 ] - [ -0.0006852700000000, 0.0000000000000000, -0.0001451300000000 ] - [ 0.0031083000000000, 0.0000000000000000, 0.0008165100000000 ] - [ -0.0012591400000000, 0.0000000000000000, 0.0009146200000000 ] - [ -0.0002818500000000, 0.0000000000000000, 0.0007926400000000 ] - [ -0.0002218600000000, 0.0000000000000000, 0.0003487200000000 ] - [ -0.0002224500000000, 0.0000000000000000, -0.0007080900000000 ] - [ 0.0002023700000000, 0.0000000000000000, 0.0011207400000000 ] - [ -0.0358353900000000, 0.0000000000000000, -0.0718654700000000 ] - [ -0.0001720800000000, 0.0000000000000000, -0.0000381500000000 ] - [ 0.0000881200000000, 0.0000000000000000, 0.0001982700000000 ] - [ 0.0001598900000000, 0.0000000000000000, 0.0004779600000000 ] - [ -0.0079283200000000, 0.0000000000000000, 0.0008009100000000 ] - [ 0.0002533100000000, 0.0000000000000000, 0.0003789600000000 ] - [ 0.0005822000000000, 0.0000000000000000, -0.0006023700000000 ] - [ 0.0000966300000000, 0.0000000000000000, 0.0011504700000000 ] - [ -0.0004794500000000, 0.0000000000000000, 0.0002857700000000 ] - [ 0.0003203200000000, 0.0000000000000000, 0.0004678300000000 ] - [ 0.0003028900000000, 0.0000000000000000, 0.0004082000000000 ] - [ 0.0003562400000000, 0.0000000000000000, -0.0000842200000000 ] - [ -0.0003855700000000, 0.0007838600000000, 0.0019235700000000 ] - [ -0.0008668400000000, 0.0000118100000000, 0.0000617900000000 ] - [ 0.0006250300000000, 0.0001092400000000, -0.0006143300000000 ] - [ 0.0012910300000000, 0.0004033700000000, 0.0014023600000000 ] - [ -0.0008668400000000, -0.0000118100000000, 0.0000617900000000 ] - [ -0.0003855700000000, -0.0007838600000000, 0.0019235700000000 ] - [ 0.0012910300000000, -0.0004033700000000, 0.0014023600000000 ] - [ 0.0012511700000000, 0.0005177700000000, 0.0006562400000000 ] - [ -0.0000487400000000, 0.0000000000000000, 0.0012789100000000 ] - [ 0.0018483500000000, 0.0000000000000000, -0.0011574500000000 ] - [ 0.0000424700000000, 0.0000000000000000, -0.0001954000000000 ] - [ 0.0001851400000000, 0.0000000000000000, -0.0003530800000000 ] - [ -0.0004468200000000, 0.0000000000000000, -0.0012545100000000 ] - [ 0.0001271600000000, 0.0000000000000000, -0.0004181700000000 ] - [ -0.0007512900000000, 0.0000000000000000, 0.0011310500000000 ] - [ 0.0002360000000000, 0.0000000000000000, -0.0003464800000000 ] - [ -0.0004748300000000, -0.0000422400000000, 0.0002756200000000 ] - [ -0.0009574900000000, 0.0004771200000000, -0.0010800700000000 ] - [ -0.0014760200000000, 0.0019584800000000, -0.0023245800000000 ] - [ 0.0010828200000000, -0.0000153900000000, -0.0007231000000000 ] - [ -0.0009574900000000, -0.0004771200000000, -0.0010800700000000 ] - [ -0.0004748300000000, 0.0000422400000000, 0.0002756200000000 ] - [ 0.0010828200000000, 0.0000153900000000, -0.0007231000000000 ] - [ -0.0014760200000000, -0.0019584800000000, -0.0023245800000000 ] - [ 0.0001888700000000, -0.0001680000000000, 0.0013931800000000 ] - [ -0.0030120400000000, -0.0029001600000000, -0.0055017300000000 ] - [ 0.0023356200000000, 0.0013469800000000, -0.0016845000000000 ] - [ -0.0000474200000000, -0.0000213400000000, -0.0011039300000000 ] - [ -0.0030120400000000, 0.0029001600000000, -0.0055017300000000 ] - [ 0.0001888700000000, 0.0001680000000000, 0.0013931800000000 ] - [ -0.0000474200000000, 0.0000213400000000, -0.0011039300000000 ] - [ 0.0023356200000000, -0.0013469800000000, -0.0016845000000000 ] - [ -0.0005249800000000, -0.0004292900000000, -0.0002040700000000 ] - [ -0.0004811500000000, -0.0003651000000000, -0.0020411200000000 ] - [ 0.0198298800000000, 0.0444253100000000, 0.0327082300000000 ] - [ 0.0003391100000000, 0.0003177200000000, 0.0005610200000000 ] - [ -0.0004811500000000, 0.0003651000000000, -0.0020411200000000 ] - [ -0.0005249800000000, 0.0004292900000000, -0.0002040700000000 ] - [ 0.0003391100000000, -0.0003177200000000, 0.0005610200000000 ] - [ 0.0198298800000000, -0.0444253100000000, 0.0327082300000000 ] - [ -0.0030398500000000, -0.0004686500000000, 0.0003175600000000 ] - [ 0.0009644500000000, 0.0004317700000000, -0.0024213800000000 ] - [ -0.0001451300000000, 0.0025587400000000, 0.0035514200000000 ] - [ 0.0001730900000000, -0.0004492300000000, -0.0004775900000000 ] - [ 0.0009644500000000, -0.0004317700000000, -0.0024213800000000 ] - [ -0.0030398500000000, 0.0004686500000000, 0.0003175600000000 ] - [ 0.0001730900000000, 0.0004492300000000, -0.0004775900000000 ] - [ -0.0001451300000000, -0.0025587400000000, 0.0035514200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005878600000000, 0.0000716400000000, 0.0001043400000000 ] - [ -0.0006696100000000, -0.0003077700000000, -0.0014279700000000 ] - [ -0.0015929400000000, 0.0003545900000000, 0.0037663700000000 ] - [ -0.0001712400000000, 0.0001123200000000, 0.0004557100000000 ] - [ -0.0006696100000000, 0.0003077700000000, -0.0014279700000000 ] - [ -0.0005878600000000, -0.0000716400000000, 0.0001043400000000 ] - [ -0.0001712400000000, -0.0001123200000000, 0.0004557100000000 ] - [ -0.0015929400000000, -0.0003545900000000, 0.0037663700000000 ] - [ -0.0009240700000000, 0.0001940100000000, 0.0009099100000000 ] - [ 0.0007947700000000, 0.0005112500000000, -0.0027124400000000 ] - [ 0.0000881000000000, -0.0009170600000000, 0.0000512600000000 ] - [ 0.0002671500000000, 0.0000240200000000, -0.0003256400000000 ] - [ 0.0007947700000000, -0.0005112500000000, -0.0027124400000000 ] - [ -0.0009240700000000, -0.0001940100000000, 0.0009099100000000 ] - [ 0.0002671500000000, -0.0000240200000000, -0.0003256400000000 ] - [ 0.0000881000000000, 0.0009170600000000, 0.0000512600000000 ] - [ 0.0000739400000000, 0.0001880800000000, -0.0009352700000000 ] - [ 0.0000413300000000, -0.0004439100000000, -0.0009368400000000 ] - [ -0.0008655400000000, 0.0131117200000000, -0.0095399500000000 ] - [ 0.0001140700000000, 0.0000904700000000, 0.0002866100000000 ] - [ 0.0000413300000000, 0.0004439100000000, -0.0009368400000000 ] - [ 0.0000739400000000, -0.0001880800000000, -0.0009352700000000 ] - [ 0.0001140700000000, -0.0000904700000000, 0.0002866100000000 ] - [ -0.0008655400000000, -0.0131117200000000, -0.0095399500000000 ] - [ -0.0013420800000000, -0.0002416100000000, 0.0003036000000000 ] - [ 0.0010647600000000, -0.0006529800000000, -0.0012427900000000 ] - [ 0.0005911800000000, -0.0001130100000000, 0.0000610300000000 ] - [ -0.0008063200000000, 0.0001743100000000, -0.0001084800000000 ] - [ 0.0010647600000000, 0.0006529800000000, -0.0012427900000000 ] - [ -0.0013420800000000, 0.0002416100000000, 0.0003036000000000 ] - [ -0.0001121700000000, -0.0002702300000000, 0.0004125700000000 ] - [ -0.0008063200000000, -0.0001743100000000, -0.0001084800000000 ] - [ -0.0000909100000000, 0.0003882500000000, 0.0003303000000000 ] - [ -0.0000316700000000, 0.0004899000000000, -0.0012166200000000 ] - [ -0.0003783700000000, -0.0063699300000000, 0.0017001400000000 ] - [ 0.0003609800000000, -0.0004358000000000, 0.0000175900000000 ] - [ -0.0000316700000000, -0.0004899000000000, -0.0012166200000000 ] - [ -0.0000909100000000, -0.0003882500000000, 0.0003303000000000 ] - [ 0.0003609800000000, 0.0004358000000000, 0.0000175900000000 ] - [ -0.0003783700000000, 0.0063699300000000, 0.0017001400000000 ] - [ 0.0018981900000000, 0.0000000000000000, 0.0018676100000000 ] - [ -0.0011760700000000, 0.0000000000000000, -0.0003250700000000 ] - [ -0.0012417000000000, 0.0000000000000000, -0.0012804600000000 ] - [ -0.0006017600000000, 0.0000000000000000, -0.0004468400000000 ] - [ 0.0005816300000000, 0.0000000000000000, -0.0008856100000000 ] - [ -0.0000774200000000, 0.0000000000000000, -0.0002604500000000 ] - [ 0.0005247500000000, 0.0000000000000000, 0.0008008900000000 ] - [ -0.0005071900000000, 0.0000000000000000, -0.0012161800000000 ] - [ 0.0358079600000000, 0.0000000000000000, 0.0706019400000000 ] - [ 0.0001702200000000, 0.0000000000000000, 0.0001713400000000 ] - [ -0.0000823100000000, 0.0000000000000000, -0.0000687400000000 ] - [ -0.0001673500000000, 0.0000000000000000, -0.0006091800000000 ] - [ 0.0075730300000000, 0.0000000000000000, -0.0010830300000000 ] - [ 0.0000811400000000, 0.0000000000000000, -0.0001102500000000 ] - [ -0.0009156200000000, 0.0000000000000000, 0.0008721600000000 ] - [ 0.0002354700000000, 0.0000000000000000, -0.0014225800000000 ] - [ -0.0001785800000000, 0.0000000000000000, -0.0001478500000000 ] - [ 0.0003425400000000, 0.0000000000000000, -0.0006063800000000 ] - [ -0.0009694600000000, 0.0000000000000000, -0.0005515500000000 ] - [ 0.0003069400000000, 0.0000000000000000, 0.0002238400000000 ] - [ 0.0016035600000000, -0.0009968700000000, -0.0013626400000000 ] - [ -0.0003420700000000, -0.0002380700000000, -0.0006195200000000 ] - [ 0.0005911800000000, 0.0001130100000000, 0.0000610300000000 ] - [ -0.0025186300000000, -0.0001839000000000, -0.0008536600000000 ] - [ -0.0003420700000000, 0.0002380700000000, -0.0006195200000000 ] - [ 0.0016035600000000, 0.0009968700000000, -0.0013626400000000 ] - [ -0.0025186300000000, 0.0001839000000000, -0.0008536600000000 ] - [ -0.0001121700000000, 0.0002702300000000, 0.0004125700000000 ] - [ -0.0002534200000000, 0.0000000000000000, -0.0012310200000000 ] - [ -0.0015581900000000, 0.0000000000000000, 0.0011110800000000 ] - [ -0.0003423500000000, 0.0000000000000000, 0.0001450200000000 ] - [ 0.0001158700000000, 0.0000000000000000, 0.0004061700000000 ] - [ -0.0001641800000000, 0.0000000000000000, -0.0001424400000000 ] - [ 0.0004842800000000, 0.0000000000000000, 0.0018180300000000 ] - [ 0.0001402700000000, 0.0000000000000000, 0.0002617700000000 ] - [ 0.0003744300000000, 0.0000000000000000, -0.0010539900000000 ] - [ -0.0005240100000000, 0.0001680300000000, -0.0005804700000000 ] - [ 0.0019546800000000, -0.0003528100000000, 0.0013891200000000 ] - [ 0.0004856000000000, -0.0020816000000000, 0.0026377000000000 ] - [ -0.0000917300000000, -0.0001115000000000, 0.0004185400000000 ] - [ 0.0019546800000000, 0.0003528100000000, 0.0013891200000000 ] - [ -0.0005240100000000, -0.0001680300000000, -0.0005804700000000 ] - [ -0.0000917300000000, 0.0001115000000000, 0.0004185400000000 ] - [ 0.0004856000000000, 0.0020816000000000, 0.0026377000000000 ] - [ 0.0002134800000000, -0.0000780400000000, -0.0020902700000000 ] - [ 0.0026172900000000, 0.0026531800000000, 0.0062071000000000 ] - [ -0.0019246000000000, -0.0011057400000000, 0.0023845400000000 ] - [ -0.0003571300000000, 0.0002694600000000, 0.0004140400000000 ] - [ 0.0026172900000000, -0.0026531800000000, 0.0062071000000000 ] - [ 0.0002134800000000, 0.0000780400000000, -0.0020902700000000 ] - [ -0.0003571300000000, -0.0002694600000000, 0.0004140400000000 ] - [ -0.0019246000000000, 0.0011057400000000, 0.0023845400000000 ] - [ 0.0004762200000000, -0.0001297900000000, 0.0005821800000000 ] - [ 0.0005342400000000, -0.0001943000000000, 0.0016692800000000 ] - [ -0.0198839000000000, -0.0440319200000000, -0.0324266800000000 ] - [ -0.0002955900000000, 0.0002410800000000, -0.0001874800000000 ] - [ 0.0005342400000000, 0.0001943000000000, 0.0016692800000000 ] - [ 0.0004762200000000, 0.0001297900000000, 0.0005821800000000 ] - [ -0.0002955900000000, -0.0002410800000000, -0.0001874800000000 ] - [ -0.0198839000000000, 0.0440319200000000, -0.0324266800000000 ] - [ 0.0017480900000000, 0.0016264700000000, -0.0004649600000000 ] - [ 0.0003290700000000, 0.0007231700000000, 0.0025750600000000 ] - [ -0.0011683800000000, -0.0037166500000000, -0.0033945800000000 ] - [ 0.0011198000000000, -0.0007074700000000, 0.0003301400000000 ] - [ 0.0003290700000000, -0.0007231700000000, 0.0025750600000000 ] - [ 0.0017480900000000, -0.0016264700000000, -0.0004649600000000 ] - [ 0.0011198000000000, 0.0007074700000000, 0.0003301400000000 ] - [ -0.0011683800000000, 0.0037166500000000, -0.0033945800000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015130700000000, -0.0000462600000000, 0.0004468300000000 ] - [ -0.0003209100000000, -0.0000115700000000, -0.0000559500000000 ] - [ -0.0064916600000000, 0.0029611600000000, -0.0035707800000000 ] - [ 0.0001948600000000, 0.0003166700000000, 0.0006566500000000 ] - [ -0.0003209100000000, 0.0000115700000000, -0.0000559500000000 ] - [ 0.0015130700000000, 0.0000462600000000, 0.0004468300000000 ] - [ 0.0001948600000000, -0.0003166700000000, 0.0006566500000000 ] - [ -0.0064916600000000, -0.0029611600000000, -0.0035707800000000 ] - [ 0.0007282700000000, 0.0000907600000000, -0.0004703400000000 ] - [ 0.0004908400000000, 0.0000528200000000, -0.0004202000000000 ] - [ -0.0079291100000000, -0.0079004300000000, -0.0059214100000000 ] - [ 0.0003714000000000, -0.0000447400000000, 0.0001447100000000 ] - [ 0.0004908400000000, -0.0000528200000000, -0.0004202000000000 ] - [ 0.0007282700000000, -0.0000907600000000, -0.0004703400000000 ] - [ 0.0003714000000000, 0.0000447400000000, 0.0001447100000000 ] - [ -0.0079291100000000, 0.0079004300000000, -0.0059214100000000 ] - [ 0.0002870000000000, 0.0001835900000000, -0.0009958400000000 ] - [ -0.0012390100000000, 0.0007251200000000, 0.0000831900000000 ] - [ -0.0001078400000000, 0.0010651800000000, -0.0012602700000000 ] - [ 0.0004640400000000, 0.0000861400000000, -0.0002548000000000 ] - [ -0.0012390100000000, -0.0007251200000000, 0.0000831900000000 ] - [ 0.0002870000000000, -0.0001835900000000, -0.0009958400000000 ] - [ 0.0004640400000000, -0.0000861400000000, -0.0002548000000000 ] - [ -0.0001078400000000, -0.0010651800000000, -0.0012602700000000 ] - [ 0.0012417000000000, -0.0001058600000000, 0.0003611900000000 ] - [ 0.0010954500000000, -0.0004593000000000, -0.0004242700000000 ] - [ 0.0027275500000000, -0.0001528300000000, -0.0001051400000000 ] - [ 0.0007006200000000, -0.0038040500000000, -0.0001917900000000 ] - [ 0.0010954500000000, 0.0004593000000000, -0.0004242700000000 ] - [ 0.0012417000000000, 0.0001058600000000, 0.0003611900000000 ] - [ -0.0000367200000000, -0.0005791500000000, 0.0010501100000000 ] - [ 0.0007006200000000, 0.0038040500000000, -0.0001917900000000 ] - [ 0.0007144100000000, 0.0001882800000000, -0.0008504200000000 ] - [ -0.0003335900000000, 0.0002050600000000, 0.0001743200000000 ] - [ 0.0002250400000000, 0.0005831300000000, -0.0007762900000000 ] - [ 0.0003985800000000, -0.0004581000000000, 0.0004254100000000 ] - [ -0.0003335900000000, -0.0002050600000000, 0.0001743200000000 ] - [ 0.0007144100000000, -0.0001882800000000, -0.0008504200000000 ] - [ 0.0003985800000000, 0.0004581000000000, 0.0004254100000000 ] - [ 0.0002250400000000, -0.0005831300000000, -0.0007762900000000 ] - [ 0.0317041100000000, 0.0000000000000000, 0.0330464800000000 ] - [ -0.0010211000000000, 0.0000000000000000, -0.0000538900000000 ] - [ 0.0022239600000000, 0.0000000000000000, -0.0003856500000000 ] - [ -0.0007551300000000, 0.0000000000000000, 0.0002930300000000 ] - [ -0.0051121200000000, 0.0000000000000000, 0.0030141300000000 ] - [ 0.0000014700000000, 0.0000000000000000, -0.0001163500000000 ] - [ 0.0010183000000000, 0.0000000000000000, -0.0000108200000000 ] - [ -0.0002818200000000, 0.0000000000000000, -0.0003749400000000 ] - [ 0.0087793900000000, 0.0000000000000000, -0.0078822700000000 ] - [ 0.0002651600000000, 0.0000000000000000, 0.0001518600000000 ] - [ 0.0010615500000000, 0.0000000000000000, -0.0006840500000000 ] - [ -0.0002427800000000, 0.0000000000000000, 0.0000020500000000 ] - [ -0.1113087400000000, 0.0000000000000000, -0.0421393800000000 ] - [ 0.0002258200000000, 0.0000000000000000, 0.0002802100000000 ] - [ 0.0008885000000000, 0.0000000000000000, -0.0003538100000000 ] - [ 0.0001529800000000, 0.0000000000000000, -0.0001595600000000 ] - [ -0.0000804900000000, 0.0000000000000000, 0.0001136200000000 ] - [ 0.0004861300000000, 0.0000000000000000, -0.0000845900000000 ] - [ -0.0008126500000000, 0.0000000000000000, 0.0001075700000000 ] - [ 0.0012278400000000, 0.0000000000000000, 0.0000774400000000 ] - [ 0.0035075400000000, 0.0051635500000000, 0.0037803600000000 ] - [ -0.0001376000000000, -0.0002074700000000, -0.0003581700000000 ] - [ 0.0027275500000000, 0.0001528300000000, -0.0001051400000000 ] - [ -0.0014374100000000, -0.0000345700000000, -0.0000297600000000 ] - [ -0.0001376000000000, 0.0002074700000000, -0.0003581700000000 ] - [ 0.0035075400000000, -0.0051635500000000, 0.0037803600000000 ] - [ -0.0014374100000000, 0.0000345700000000, -0.0000297600000000 ] - [ -0.0000367200000000, 0.0005791500000000, 0.0010501100000000 ] - [ -0.0008257000000000, 0.0000000000000000, 0.0002844000000000 ] - [ -0.0003476800000000, 0.0000000000000000, 0.0002775400000000 ] - [ -0.0002030600000000, 0.0000000000000000, 0.0007022500000000 ] - [ 0.0005841200000000, 0.0000000000000000, 0.0000201700000000 ] - [ -0.0007663900000000, 0.0000000000000000, -0.0008626100000000 ] - [ -0.0002148800000000, 0.0000000000000000, -0.0000759500000000 ] - [ 0.0005677500000000, 0.0000000000000000, 0.0002836000000000 ] - [ -0.0007130700000000, 0.0000000000000000, -0.0028937300000000 ] - [ -0.0032476000000000, 0.0011774300000000, 0.0007218100000000 ] - [ 0.0017966700000000, -0.0003159500000000, -0.0002956900000000 ] - [ -0.0034003800000000, 0.0025486300000000, 0.0008172400000000 ] - [ -0.0002978400000000, -0.0001542400000000, -0.0003895000000000 ] - [ 0.0017966700000000, 0.0003159500000000, -0.0002956900000000 ] - [ -0.0032476000000000, -0.0011774300000000, 0.0007218100000000 ] - [ -0.0002978400000000, 0.0001542400000000, -0.0003895000000000 ] - [ -0.0034003800000000, -0.0025486300000000, 0.0008172400000000 ] - [ -0.0024190700000000, -0.0001480300000000, -0.0001421700000000 ] - [ 0.0004705300000000, 0.0003146900000000, 0.0014218500000000 ] - [ 0.0118586100000000, 0.0113844100000000, -0.0069440600000000 ] - [ -0.0006319100000000, 0.0001949900000000, -0.0000450100000000 ] - [ 0.0004705300000000, -0.0003146900000000, 0.0014218500000000 ] - [ -0.0024190700000000, 0.0001480300000000, -0.0001421700000000 ] - [ -0.0006319100000000, -0.0001949900000000, -0.0000450100000000 ] - [ 0.0118586100000000, -0.0113844100000000, -0.0069440600000000 ] - [ -0.0017030600000000, 0.0000268700000000, 0.0015034500000000 ] - [ 0.0007537600000000, -0.0002492200000000, -0.0006619900000000 ] - [ -0.0002828900000000, 0.0081398200000000, 0.0067882100000000 ] - [ -0.0007607500000000, 0.0002316700000000, -0.0001480200000000 ] - [ 0.0007537600000000, 0.0002492200000000, -0.0006619900000000 ] - [ -0.0017030600000000, -0.0000268700000000, 0.0015034500000000 ] - [ -0.0007607500000000, -0.0002316700000000, -0.0001480200000000 ] - [ -0.0002828900000000, -0.0081398200000000, 0.0067882100000000 ] - [ -0.0032539300000000, 0.0008693400000000, 0.0004650000000000 ] - [ 0.0002438000000000, 0.0005707100000000, 0.0000924400000000 ] - [ 0.0402610200000000, 0.0070308500000000, 0.0145776000000000 ] - [ 0.0007358200000000, -0.0004478900000000, -0.0004869000000000 ] - [ 0.0002438000000000, -0.0005707100000000, 0.0000924400000000 ] - [ -0.0032539300000000, -0.0008693400000000, 0.0004650000000000 ] - [ 0.0007358200000000, 0.0004478900000000, -0.0004869000000000 ] - [ 0.0402610200000000, -0.0070308500000000, 0.0145776000000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012611400000000, -0.0001666500000000, 0.0002881500000000 ] - [ 0.0000625500000000, -0.0001993900000000, -0.0006775100000000 ] - [ 0.0067049500000000, -0.0028109800000000, 0.0028898800000000 ] - [ -0.0004465800000000, -0.0001083100000000, 0.0000750300000000 ] - [ 0.0000625500000000, 0.0001993900000000, -0.0006775100000000 ] - [ -0.0012611400000000, 0.0001666500000000, 0.0002881500000000 ] - [ -0.0004465800000000, 0.0001083100000000, 0.0000750300000000 ] - [ 0.0067049500000000, 0.0028109800000000, 0.0028898800000000 ] - [ -0.0014797500000000, -0.0000600300000000, 0.0006023200000000 ] - [ 0.0002643400000000, -0.0000252000000000, 0.0002835500000000 ] - [ 0.0072401400000000, 0.0078345200000000, 0.0057633200000000 ] - [ 0.0003842700000000, 0.0000143800000000, -0.0000089500000000 ] - [ 0.0002643400000000, 0.0000252000000000, 0.0002835500000000 ] - [ -0.0014797500000000, 0.0000600300000000, 0.0006023200000000 ] - [ 0.0003842700000000, -0.0000143800000000, -0.0000089500000000 ] - [ 0.0072401400000000, -0.0078345200000000, 0.0057633200000000 ] - [ -0.0000255200000000, -0.0001393900000000, 0.0001826800000000 ] - [ 0.0009740800000000, -0.0006859500000000, 0.0007173700000000 ] - [ 0.0003556900000000, -0.0011103300000000, 0.0020832200000000 ] - [ -0.0007222000000000, -0.0001317900000000, -0.0005633500000000 ] - [ 0.0009740800000000, 0.0006859500000000, 0.0007173700000000 ] - [ -0.0000255200000000, 0.0001393900000000, 0.0001826800000000 ] - [ -0.0007222000000000, 0.0001317900000000, -0.0005633500000000 ] - [ 0.0003556900000000, 0.0011103300000000, 0.0020832200000000 ] - [ -0.0023769900000000, -0.0006833900000000, 0.0007090000000000 ] - [ 0.0000524100000000, -0.0003289400000000, -0.0006471500000000 ] - [ -0.0015110500000000, -0.0000658900000000, -0.0004476600000000 ] - [ -0.0018204600000000, 0.0046024400000000, -0.0008664300000000 ] - [ 0.0000524100000000, 0.0003289400000000, -0.0006471500000000 ] - [ -0.0023769900000000, 0.0006833900000000, 0.0007090000000000 ] - [ 0.0011719400000000, -0.0002056100000000, 0.0000226800000000 ] - [ -0.0018204600000000, -0.0046024400000000, -0.0008664300000000 ] - [ -0.0007775700000000, 0.0004307700000000, 0.0011656400000000 ] - [ 0.0004057500000000, 0.0004209100000000, -0.0004982300000000 ] - [ -0.0003022700000000, -0.0012073100000000, 0.0004504200000000 ] - [ -0.0003301400000000, -0.0001685700000000, -0.0001194200000000 ] - [ 0.0004057500000000, -0.0004209100000000, -0.0004982300000000 ] - [ -0.0007775700000000, -0.0004307700000000, 0.0011656400000000 ] - [ -0.0003301400000000, 0.0001685700000000, -0.0001194200000000 ] - [ -0.0003022700000000, 0.0012073100000000, 0.0004504200000000 ] - [ -0.0305163500000000, 0.0000000000000000, -0.0333704900000000 ] - [ -0.0008387700000000, 0.0000000000000000, -0.0004132900000000 ] - [ -0.0003598800000000, 0.0000000000000000, -0.0000807500000000 ] - [ -0.0011062400000000, 0.0000000000000000, 0.0001735300000000 ] - [ 0.0053676200000000, 0.0000000000000000, -0.0031166500000000 ] - [ -0.0003005200000000, 0.0000000000000000, 0.0002010400000000 ] - [ -0.0007176600000000, 0.0000000000000000, 0.0000987000000000 ] - [ -0.0000204100000000, 0.0000000000000000, 0.0002946800000000 ] - [ -0.0086220100000000, 0.0000000000000000, 0.0076218500000000 ] - [ -0.0002706600000000, 0.0000000000000000, -0.0000211000000000 ] - [ -0.0010530500000000, 0.0000000000000000, 0.0008137500000000 ] - [ 0.0002356700000000, 0.0000000000000000, -0.0001331600000000 ] - [ 0.1121808200000000, 0.0000000000000000, 0.0440983700000000 ] - [ 0.0001081300000000, 0.0000000000000000, -0.0000129700000000 ] - [ -0.0012204200000000, 0.0000000000000000, 0.0006222500000000 ] - [ 0.0001768800000000, 0.0000000000000000, -0.0001055700000000 ] - [ -0.0005868300000000, 0.0000000000000000, 0.0000213100000000 ] - [ 0.0001776100000000, 0.0000000000000000, -0.0000557600000000 ] - [ 0.0001543100000000, 0.0000000000000000, -0.0002412100000000 ] - [ -0.0005623800000000, 0.0000000000000000, 0.0000596200000000 ] - [ -0.0022213700000000, -0.0053171400000000, -0.0031743400000000 ] - [ -0.0010880500000000, -0.0000129700000000, -0.0001953400000000 ] - [ -0.0015110500000000, 0.0000658900000000, -0.0004476600000000 ] - [ 0.0002140500000000, 0.0002610200000000, 0.0005905200000000 ] - [ -0.0010880500000000, 0.0000129700000000, -0.0001953400000000 ] - [ -0.0022213700000000, 0.0053171400000000, -0.0031743400000000 ] - [ 0.0002140500000000, -0.0002610200000000, 0.0005905200000000 ] - [ 0.0011719400000000, 0.0002056100000000, 0.0000226800000000 ] - [ 0.0005269700000000, 0.0000000000000000, -0.0002308800000000 ] - [ 0.0006494800000000, 0.0000000000000000, -0.0003283300000000 ] - [ -0.0001052800000000, 0.0000000000000000, -0.0007481100000000 ] - [ -0.0002870700000000, 0.0000000000000000, 0.0000337300000000 ] - [ 0.0001531600000000, 0.0000000000000000, -0.0005364500000000 ] - [ 0.0008262900000000, 0.0000000000000000, 0.0014688200000000 ] - [ -0.0011862700000000, 0.0000000000000000, 0.0011087100000000 ] - [ 0.0013287700000000, 0.0000000000000000, 0.0015057100000000 ] - [ 0.0022417200000000, -0.0010626200000000, -0.0010326800000000 ] - [ -0.0008081900000000, 0.0004405200000000, 0.0006055000000000 ] - [ 0.0023935400000000, -0.0026580900000000, -0.0004923500000000 ] - [ 0.0012931700000000, 0.0000314100000000, 0.0000828700000000 ] - [ -0.0008081900000000, -0.0004405200000000, 0.0006055000000000 ] - [ 0.0022417200000000, 0.0010626200000000, -0.0010326800000000 ] - [ 0.0012931700000000, -0.0000314100000000, 0.0000828700000000 ] - [ 0.0023935400000000, 0.0026580900000000, -0.0004923500000000 ] - [ 0.0028281700000000, -0.0001024600000000, -0.0005505700000000 ] - [ -0.0008726100000000, -0.0005675400000000, -0.0007377000000000 ] - [ -0.0113159400000000, -0.0111058000000000, 0.0076327500000000 ] - [ 0.0002238700000000, 0.0000547500000000, -0.0006467900000000 ] - [ -0.0008726100000000, 0.0005675400000000, -0.0007377000000000 ] - [ 0.0028281700000000, 0.0001024600000000, -0.0005505700000000 ] - [ 0.0002238700000000, -0.0000547500000000, -0.0006467900000000 ] - [ -0.0113159400000000, 0.0111058000000000, 0.0076327500000000 ] - [ 0.0016513500000000, -0.0005934000000000, -0.0011311200000000 ] - [ -0.0007017700000000, -0.0003100000000000, 0.0002918100000000 ] - [ 0.0003179500000000, -0.0075555100000000, -0.0071271300000000 ] - [ 0.0008047800000000, 0.0003286400000000, 0.0005257000000000 ] - [ -0.0007017700000000, 0.0003100000000000, 0.0002918100000000 ] - [ 0.0016513500000000, 0.0005934000000000, -0.0011311200000000 ] - [ 0.0008047800000000, -0.0003286400000000, 0.0005257000000000 ] - [ 0.0003179500000000, 0.0075555100000000, -0.0071271300000000 ] - [ 0.0019524500000000, 0.0002853600000000, -0.0006117600000000 ] - [ 0.0010565400000000, 0.0005833000000000, 0.0000528100000000 ] - [ -0.0421555200000000, -0.0092430900000000, -0.0151918800000000 ] - [ 0.0005574500000000, -0.0007103000000000, 0.0003414400000000 ] - [ 0.0010565400000000, -0.0005833000000000, 0.0000528100000000 ] - [ 0.0019524500000000, -0.0002853600000000, -0.0006117600000000 ] - [ 0.0005574500000000, 0.0007103000000000, 0.0003414400000000 ] - [ -0.0421555200000000, 0.0092430900000000, -0.0151918800000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002121100000000, -0.0004177400000000, 0.0003063800000000 ] - [ 0.0006299000000000, 0.0002252200000000, 0.0005443700000000 ] - [ 0.0058874500000000, 0.0090917600000000, -0.0155333700000000 ] - [ -0.0000875000000000, 0.0001847300000000, 0.0004303800000000 ] - [ -0.0008917800000000, 0.0004399000000000, -0.0012502400000000 ] - [ 0.0000617500000000, -0.0002065500000000, 0.0004032700000000 ] - [ -0.0001876300000000, -0.0000308200000000, 0.0002832800000000 ] - [ -0.0055856600000000, 0.0087873600000000, 0.0145719300000000 ] - [ -0.0006103200000000, -0.0001928100000000, 0.0002809000000000 ] - [ 0.0005716200000000, 0.0002903900000000, -0.0004387700000000 ] - [ -0.0146510500000000, 0.0346458800000000, 0.0170011200000000 ] - [ 0.0004594900000000, 0.0000960100000000, -0.0000026300000000 ] - [ 0.0001779000000000, 0.0002723900000000, 0.0003034900000000 ] - [ -0.0001341500000000, -0.0002096700000000, -0.0001489400000000 ] - [ 0.0002928800000000, 0.0001098900000000, 0.0001452000000000 ] - [ 0.0135087800000000, 0.0339685900000000, -0.0167941200000000 ] - [ 0.0004151100000000, -0.0000020200000000, -0.0007763100000000 ] - [ 0.0004573900000000, 0.0010332800000000, 0.0062976000000000 ] - [ 0.0019787700000000, -0.0001065800000000, -0.0012203600000000 ] - [ -0.0001357200000000, 0.0000339300000000, -0.0002498000000000 ] - [ -0.0007298100000000, 0.0009829800000000, -0.0054461800000000 ] - [ -0.0001398000000000, -0.0000658300000000, -0.0000445100000000 ] - [ -0.0001341500000000, 0.0000914200000000, -0.0005735800000000 ] - [ -0.0016930600000000, -0.0000460400000000, 0.0020299000000000 ] - [ -0.0022170200000000, -0.0002276200000000, 0.0005901800000000 ] - [ 0.0008259000000000, -0.0004831700000000, -0.0005164500000000 ] - [ -0.0002331900000000, -0.0004630700000000, -0.0005783700000000 ] - [ -0.0055933600000000, 0.0019082100000000, -0.0034444900000000 ] - [ 0.0002933500000000, 0.0003128900000000, -0.0005469200000000 ] - [ 0.0011097700000000, 0.0005645300000000, 0.0004721300000000 ] - [ 0.0003105000000000, -0.0004063200000000, 0.0004053400000000 ] - [ 0.0044832900000000, 0.0011658500000000, 0.0023654000000000 ] - [ 0.0014456000000000, 0.0003258500000000, -0.0001764300000000 ] - [ -0.0001348000000000, 0.0000072800000000, 0.0006310700000000 ] - [ 0.0022766700000000, 0.0006947000000000, 0.0001277300000000 ] - [ 0.0000216200000000, -0.0003476800000000, 0.0001731900000000 ] - [ 0.0002141900000000, -0.0006096300000000, -0.0009383200000000 ] - [ -0.0015384600000000, -0.0003057900000000, 0.0004841700000000 ] - [ 0.0000699800000000, 0.0002861100000000, 0.0001540400000000 ] - [ -0.0023519700000000, 0.0013232800000000, -0.0004470500000000 ] - [ 0.0010958100000000, -0.0185588800000000, 0.0003668700000000 ] - [ -0.0009273200000000, 0.0003101000000000, -0.0002339400000000 ] - [ 0.0009291000000000, -0.0010047500000000, -0.0002356100000000 ] - [ -0.0009270500000000, 0.0003417600000000, 0.0002347500000000 ] - [ 0.0001570200000000, -0.0122919100000000, -0.0001506400000000 ] - [ -0.0001482600000000, 0.0003787400000000, 0.0000441000000000 ] - [ 0.0001486800000000, -0.0004536400000000, 0.0000423100000000 ] - [ -0.0001464900000000, 0.0013243700000000, -0.0000451700000000 ] - [ -0.0000277700000000, -0.0071179300000000, -0.0000545100000000 ] - [ 0.0000079900000000, 0.0002197000000000, 0.0000768600000000 ] - [ -0.0000009000000000, -0.0012105400000000, 0.0000691200000000 ] - [ 0.0000037800000000, 0.0020410600000000, -0.0000689000000000 ] - [ 0.0015633900000000, -0.1327588200000000, 0.0010741300000000 ] - [ 0.0001671800000000, 0.0002128500000000, 0.0001329300000000 ] - [ -0.0001632400000000, -0.0005282300000000, 0.0001278100000000 ] - [ 0.0001659700000000, 0.0007790900000000, -0.0001296900000000 ] - [ -0.0003228100000000, -0.0002434900000000, 0.0000797800000000 ] - [ 0.0003285200000000, 0.0047555000000000, -0.0000803200000000 ] - [ -0.0003261500000000, -0.0010653500000000, -0.0000789100000000 ] - [ 0.0003253200000000, 0.0020654100000000, 0.0000780800000000 ] - [ 0.0090108100000000, 0.0044506900000000, 0.0047272800000000 ] - [ -0.0005539200000000, -0.0000484300000000, -0.0003318100000000 ] - [ 0.0014485900000000, -0.0002508100000000, 0.0000387700000000 ] - [ -0.0005849200000000, 0.0002895100000000, -0.0005746400000000 ] - [ -0.0006474500000000, 0.0001559200000000, -0.0002049200000000 ] - [ -0.0077430800000000, 0.0046545800000000, -0.0041369500000000 ] - [ -0.0006197800000000, 0.0000886200000000, 0.0011073700000000 ] - [ 0.0008029700000000, 0.0003918900000000, 0.0006638000000000 ] - [ -0.0001543300000000, -0.0006212700000000, 0.0000275100000000 ] - [ 0.0001508100000000, 0.0003890900000000, -0.0000277000000000 ] - [ -0.0001440300000000, -0.0039901900000000, -0.0000322900000000 ] - [ 0.0001495400000000, 0.0005332300000000, 0.0000285100000000 ] - [ -0.0003073000000000, -0.0003408700000000, -0.0006983900000000 ] - [ 0.0003071800000000, 0.0010684200000000, 0.0006974900000000 ] - [ -0.0003022800000000, -0.0023635400000000, 0.0006990700000000 ] - [ 0.0003005900000000, 0.0003337100000000, -0.0007106700000000 ] - [ 0.0029754500000000, -0.0010812000000000, 0.0005027900000000 ] - [ 0.0001565100000000, 0.0009676600000000, -0.0001770800000000 ] - [ 0.0040395700000000, -0.0064241200000000, -0.0006855500000000 ] - [ 0.0003353600000000, 0.0001293500000000, -0.0002028300000000 ] - [ 0.0008574300000000, 0.0008464800000000, 0.0004788400000000 ] - [ -0.0039859900000000, -0.0012283800000000, -0.0007842600000000 ] - [ 0.0006617700000000, 0.0002546100000000, -0.0001068100000000 ] - [ -0.0050694300000000, -0.0063019200000000, 0.0009955600000000 ] - [ 0.0004800700000000, 0.0002972300000000, -0.0000850000000000 ] - [ 0.0004414500000000, -0.0019259800000000, -0.0013155900000000 ] - [ 0.0060378000000000, 0.0002544200000000, 0.0334075200000000 ] - [ -0.0000543300000000, -0.0003789500000000, -0.0006774600000000 ] - [ -0.0008522500000000, -0.0016765200000000, 0.0020178000000000 ] - [ -0.0000857000000000, 0.0005461100000000, -0.0006098400000000 ] - [ -0.0003545700000000, -0.0006323100000000, -0.0000222700000000 ] - [ -0.0056476500000000, 0.0002624500000000, -0.0328569000000000 ] - [ 0.0009154400000000, 0.0010258900000000, -0.0003439300000000 ] - [ 0.0006665600000000, -0.0015758100000000, 0.0026717800000000 ] - [ 0.0136689400000000, 0.0044638300000000, -0.0033721400000000 ] - [ 0.0000419000000000, 0.0000938800000000, 0.0003373600000000 ] - [ -0.0006242800000000, -0.0010084500000000, -0.0030565700000000 ] - [ -0.0009619800000000, 0.0015695100000000, 0.0007245200000000 ] - [ -0.0000033800000000, -0.0004627000000000, 0.0000310100000000 ] - [ -0.0137449800000000, 0.0039587200000000, 0.0030157200000000 ] - [ -0.0014082100000000, 0.0020219300000000, 0.0002679800000000 ] - [ 0.0011591000000000, -0.0001773300000000, 0.0003631800000000 ] - [ 0.0012437300000000, 0.0347865600000000, -0.0011908300000000 ] - [ 0.0008491800000000, -0.0010369800000000, 0.0000141600000000 ] - [ 0.0001328700000000, -0.0013161100000000, -0.0002206400000000 ] - [ 0.0001018400000000, 0.0008703900000000, -0.0004052500000000 ] - [ 0.0004532300000000, 0.0001021100000000, -0.0001616900000000 ] - [ -0.0040962300000000, 0.0381189900000000, 0.0000507300000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003705500000000, -0.0000263400000000, 0.0000593200000000 ] - [ 0.0011806000000000, 0.0002936700000000, 0.0011052300000000 ] - [ -0.0054043200000000, -0.0133815400000000, 0.0072035100000000 ] - [ -0.0000509000000000, 0.0003195500000000, 0.0008644900000000 ] - [ 0.0011806000000000, -0.0002936700000000, 0.0011052300000000 ] - [ 0.0003705500000000, 0.0000263400000000, 0.0000593200000000 ] - [ -0.0000509000000000, -0.0003195500000000, 0.0008644900000000 ] - [ -0.0054043200000000, 0.0133815400000000, 0.0072035100000000 ] - [ 0.0000271600000000, 0.0000078000000000, -0.0008368900000000 ] - [ 0.0001613200000000, -0.0002392100000000, 0.0014243000000000 ] - [ -0.0080031300000000, 0.0152995600000000, -0.0061869800000000 ] - [ 0.0002922800000000, -0.0002644500000000, 0.0008913100000000 ] - [ 0.0001613200000000, 0.0002392100000000, 0.0014243000000000 ] - [ 0.0000271600000000, -0.0000078000000000, -0.0008368900000000 ] - [ 0.0002922800000000, 0.0002644500000000, 0.0008913100000000 ] - [ -0.0080031300000000, -0.0152995600000000, -0.0061869800000000 ] - [ -0.0004385200000000, -0.0001104700000000, -0.0005895200000000 ] - [ -0.0001328000000000, 0.0031984000000000, 0.0035031500000000 ] - [ -0.0012904900000000, -0.0007787500000000, 0.0021775700000000 ] - [ -0.0000262000000000, 0.0000867400000000, -0.0001039800000000 ] - [ -0.0001328000000000, -0.0031984000000000, 0.0035031500000000 ] - [ -0.0004385200000000, 0.0001104700000000, -0.0005895200000000 ] - [ -0.0000262000000000, -0.0000867400000000, -0.0001039800000000 ] - [ -0.0012904900000000, 0.0007787500000000, 0.0021775700000000 ] - [ 0.0011082400000000, -0.0002034200000000, -0.0005402800000000 ] - [ 0.0009620100000000, -0.0003655000000000, 0.0000020700000000 ] - [ 0.0020073200000000, -0.0004069800000000, -0.0004874200000000 ] - [ 0.0012217800000000, -0.0035695100000000, -0.0022051000000000 ] - [ 0.0009620100000000, 0.0003655000000000, 0.0000020700000000 ] - [ 0.0011082400000000, 0.0002034200000000, -0.0005402800000000 ] - [ 0.0005483700000000, -0.0006546400000000, 0.0016404500000000 ] - [ 0.0012217800000000, 0.0035695100000000, -0.0022051000000000 ] - [ -0.0000772500000000, 0.0001494100000000, -0.0016365500000000 ] - [ -0.0003294200000000, -0.0000034700000000, 0.0026302900000000 ] - [ -0.0015778300000000, -0.0017523500000000, -0.0045420400000000 ] - [ 0.0001994900000000, -0.0004450700000000, 0.0008589800000000 ] - [ -0.0003294200000000, 0.0000034700000000, 0.0026302900000000 ] - [ -0.0000772500000000, -0.0001494100000000, -0.0016365500000000 ] - [ 0.0001994900000000, 0.0004450700000000, 0.0008589800000000 ] - [ -0.0015778300000000, 0.0017523500000000, -0.0045420400000000 ] - [ 0.0361631300000000, 0.0000000000000000, 0.0122720800000000 ] - [ -0.0006848700000000, 0.0000000000000000, 0.0004496000000000 ] - [ 0.0015999800000000, 0.0000000000000000, -0.0009561700000000 ] - [ -0.0008089700000000, 0.0000000000000000, 0.0007264200000000 ] - [ -0.0012065800000000, 0.0000000000000000, 0.0257649000000000 ] - [ -0.0004838900000000, 0.0000000000000000, 0.0004487000000000 ] - [ 0.0003528200000000, 0.0000000000000000, -0.0001707000000000 ] - [ -0.0004066900000000, 0.0000000000000000, 0.0009465900000000 ] - [ -0.0065735000000000, 0.0000000000000000, 0.0008763800000000 ] - [ 0.0000505400000000, 0.0000000000000000, 0.0003128300000000 ] - [ -0.0002248600000000, 0.0000000000000000, -0.0006716700000000 ] - [ 0.0001345900000000, 0.0000000000000000, 0.0012220500000000 ] - [ -0.0425509400000000, 0.0000000000000000, -0.0987301500000000 ] - [ 0.0003136800000000, 0.0000000000000000, 0.0008742900000000 ] - [ 0.0003248500000000, 0.0000000000000000, -0.0008010500000000 ] - [ 0.0001929900000000, 0.0000000000000000, 0.0012496900000000 ] - [ -0.0002490700000000, 0.0000000000000000, 0.0003057400000000 ] - [ 0.0013067900000000, 0.0000000000000000, -0.0014985900000000 ] - [ -0.0002510500000000, 0.0000000000000000, 0.0013035300000000 ] - [ 0.0011339400000000, 0.0000000000000000, -0.0003015100000000 ] - [ 0.0076589300000000, 0.0060251500000000, -0.0001025000000000 ] - [ -0.0007159500000000, -0.0000516100000000, 0.0000035300000000 ] - [ 0.0020073200000000, 0.0004069800000000, -0.0004874200000000 ] - [ -0.0002987900000000, 0.0003334500000000, 0.0019171800000000 ] - [ -0.0007159500000000, 0.0000516100000000, 0.0000035300000000 ] - [ 0.0076589300000000, -0.0060251500000000, -0.0001025000000000 ] - [ -0.0002987900000000, -0.0003334500000000, 0.0019171800000000 ] - [ 0.0005483700000000, 0.0006546400000000, 0.0016404500000000 ] - [ 0.0000537800000000, 0.0000000000000000, 0.0002832600000000 ] - [ 0.0004818000000000, 0.0000000000000000, -0.0005623500000000 ] - [ 0.0011881600000000, 0.0000000000000000, -0.0000274000000000 ] - [ 0.0017982400000000, 0.0000000000000000, -0.0014445300000000 ] - [ -0.0005497500000000, 0.0000000000000000, -0.0007809400000000 ] - [ -0.0010979500000000, 0.0000000000000000, -0.0000589600000000 ] - [ -0.0009457300000000, 0.0000000000000000, -0.0001280600000000 ] - [ -0.0007687100000000, 0.0000000000000000, -0.0026698600000000 ] - [ -0.0023120600000000, 0.0012880000000000, 0.0023543600000000 ] - [ 0.0003846500000000, 0.0000756800000000, -0.0034878100000000 ] - [ -0.0044039500000000, 0.0028355800000000, 0.0067478600000000 ] - [ 0.0002117200000000, -0.0000228300000000, -0.0010083200000000 ] - [ 0.0003846500000000, -0.0000756800000000, -0.0034878100000000 ] - [ -0.0023120600000000, -0.0012880000000000, 0.0023543600000000 ] - [ 0.0002117200000000, 0.0000228300000000, -0.0010083200000000 ] - [ -0.0044039500000000, -0.0028355800000000, 0.0067478600000000 ] - [ -0.0010026200000000, -0.0000390200000000, 0.0001125300000000 ] - [ 0.0002268800000000, -0.0010460400000000, -0.0028174700000000 ] - [ -0.0028757000000000, 0.0246173300000000, -0.0103749200000000 ] - [ 0.0001864200000000, 0.0000003300000000, -0.0011710700000000 ] - [ 0.0002268800000000, 0.0010460400000000, -0.0028174700000000 ] - [ -0.0010026200000000, 0.0000390200000000, 0.0001125300000000 ] - [ 0.0001864200000000, -0.0000003300000000, -0.0011710700000000 ] - [ -0.0028757000000000, -0.0246173300000000, -0.0103749200000000 ] - [ 0.0003161800000000, -0.0005380500000000, 0.0014826400000000 ] - [ -0.0012040200000000, 0.0001423000000000, -0.0044651900000000 ] - [ 0.0106215400000000, -0.0034312400000000, 0.0012807700000000 ] - [ -0.0001581800000000, 0.0002074800000000, -0.0006024100000000 ] - [ -0.0012040200000000, -0.0001423000000000, -0.0044651900000000 ] - [ 0.0003161800000000, 0.0005380500000000, 0.0014826400000000 ] - [ -0.0001581800000000, -0.0002074800000000, -0.0006024100000000 ] - [ 0.0106215400000000, 0.0034312400000000, 0.0012807700000000 ] - [ -0.0018143200000000, 0.0011461000000000, 0.0016040600000000 ] - [ -0.0002212300000000, 0.0007033200000000, -0.0020577300000000 ] - [ 0.0101592800000000, -0.0026031000000000, 0.0377799600000000 ] - [ 0.0003466100000000, -0.0004610400000000, -0.0015444300000000 ] - [ -0.0002212300000000, -0.0007033200000000, -0.0020577300000000 ] - [ -0.0018143200000000, -0.0011461000000000, 0.0016040600000000 ] - [ 0.0003466100000000, 0.0004610400000000, -0.0015444300000000 ] - [ 0.0101592800000000, 0.0026031000000000, 0.0377799600000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001022800000000, -0.0001850200000000, 0.0006671900000000 ] - [ -0.0014350400000000, -0.0005022100000000, -0.0018257900000000 ] - [ 0.0056744800000000, 0.0137412600000000, -0.0079719300000000 ] - [ -0.0002072900000000, -0.0001066000000000, -0.0001339100000000 ] - [ -0.0014350400000000, 0.0005022100000000, -0.0018257900000000 ] - [ -0.0001022800000000, 0.0001850200000000, 0.0006671900000000 ] - [ -0.0002072900000000, 0.0001066000000000, -0.0001339100000000 ] - [ 0.0056744800000000, -0.0137412600000000, -0.0079719300000000 ] - [ -0.0007786900000000, 0.0000140200000000, 0.0009680900000000 ] - [ 0.0005953200000000, 0.0002599000000000, -0.0015551500000000 ] - [ 0.0071580000000000, -0.0153172700000000, 0.0058191700000000 ] - [ 0.0004644700000000, 0.0002410500000000, -0.0007517600000000 ] - [ 0.0005953200000000, -0.0002599000000000, -0.0015551500000000 ] - [ -0.0007786900000000, -0.0000140200000000, 0.0009680900000000 ] - [ 0.0004644700000000, -0.0002410500000000, -0.0007517600000000 ] - [ 0.0071580000000000, 0.0153172700000000, 0.0058191700000000 ] - [ 0.0007010500000000, 0.0001604800000000, -0.0002380900000000 ] - [ -0.0001459900000000, -0.0031098400000000, -0.0026838800000000 ] - [ 0.0015493300000000, 0.0007249400000000, -0.0013522600000000 ] - [ -0.0002360400000000, -0.0001367200000000, -0.0007143000000000 ] - [ -0.0001459900000000, 0.0031098400000000, -0.0026838800000000 ] - [ 0.0007010500000000, -0.0001604800000000, -0.0002380900000000 ] - [ -0.0002360400000000, 0.0001367200000000, -0.0007143000000000 ] - [ 0.0015493300000000, -0.0007249400000000, -0.0013522600000000 ] - [ -0.0022240700000000, -0.0005895800000000, 0.0016077300000000 ] - [ 0.0001742100000000, -0.0004282600000000, -0.0010731000000000 ] - [ -0.0007788100000000, 0.0001929100000000, -0.0000620400000000 ] - [ -0.0023303800000000, 0.0043386900000000, 0.0011282300000000 ] - [ 0.0001742100000000, 0.0004282600000000, -0.0010731000000000 ] - [ -0.0022240700000000, 0.0005895800000000, 0.0016077300000000 ] - [ 0.0005837200000000, -0.0001399000000000, -0.0005615800000000 ] - [ -0.0023303800000000, -0.0043386900000000, 0.0011282300000000 ] - [ 0.0000065300000000, 0.0004775400000000, 0.0019435600000000 ] - [ 0.0004047200000000, 0.0006349500000000, -0.0029297300000000 ] - [ 0.0014950100000000, 0.0011177500000000, 0.0042103800000000 ] - [ -0.0001199800000000, -0.0001861000000000, -0.0005437800000000 ] - [ 0.0004047200000000, -0.0006349500000000, -0.0029297300000000 ] - [ 0.0000065300000000, -0.0004775400000000, 0.0019435600000000 ] - [ -0.0001199800000000, 0.0001861000000000, -0.0005437800000000 ] - [ 0.0014950100000000, -0.0011177500000000, 0.0042103800000000 ] - [ -0.0347252600000000, 0.0000000000000000, -0.0117206800000000 ] - [ -0.0011651700000000, 0.0000000000000000, -0.0009132500000000 ] - [ 0.0002582600000000, 0.0000000000000000, 0.0004869100000000 ] - [ -0.0010405500000000, 0.0000000000000000, -0.0002585100000000 ] - [ 0.0014336600000000, 0.0000000000000000, -0.0252245500000000 ] - [ 0.0001890300000000, 0.0000000000000000, -0.0003699200000000 ] - [ -0.0000525400000000, 0.0000000000000000, 0.0002527900000000 ] - [ 0.0001089000000000, 0.0000000000000000, -0.0010261500000000 ] - [ 0.0065992800000000, 0.0000000000000000, -0.0010079800000000 ] - [ -0.0000488300000000, 0.0000000000000000, -0.0001753000000000 ] - [ 0.0002263300000000, 0.0000000000000000, 0.0008027400000000 ] - [ -0.0001350800000000, 0.0000000000000000, -0.0013525600000000 ] - [ 0.0436741200000000, 0.0000000000000000, 0.0987391600000000 ] - [ 0.0000190400000000, 0.0000000000000000, -0.0006076200000000 ] - [ -0.0006512200000000, 0.0000000000000000, 0.0010608600000000 ] - [ 0.0001386600000000, 0.0000000000000000, -0.0015085500000000 ] - [ -0.0004128600000000, 0.0000000000000000, -0.0001566300000000 ] - [ -0.0006413000000000, 0.0000000000000000, 0.0013437700000000 ] - [ -0.0004141600000000, 0.0000000000000000, -0.0014454000000000 ] - [ -0.0004625100000000, 0.0000000000000000, 0.0004489900000000 ] - [ -0.0063505400000000, -0.0061608800000000, 0.0006617200000000 ] - [ -0.0005023500000000, -0.0001651800000000, -0.0005536500000000 ] - [ -0.0007788100000000, -0.0001929100000000, -0.0000620400000000 ] - [ -0.0009201000000000, -0.0001176800000000, -0.0013609800000000 ] - [ -0.0005023500000000, 0.0001651800000000, -0.0005536500000000 ] - [ -0.0063505400000000, 0.0061608800000000, 0.0006617200000000 ] - [ -0.0009201000000000, 0.0001176800000000, -0.0013609800000000 ] - [ 0.0005837200000000, 0.0001399000000000, -0.0005615800000000 ] - [ -0.0003579700000000, 0.0000000000000000, -0.0002281200000000 ] - [ -0.0001779400000000, 0.0000000000000000, 0.0005065100000000 ] - [ -0.0014953900000000, 0.0000000000000000, -0.0000162000000000 ] - [ -0.0014780900000000, 0.0000000000000000, 0.0014889300000000 ] - [ -0.0000645600000000, 0.0000000000000000, -0.0006158800000000 ] - [ 0.0016984200000000, 0.0000000000000000, 0.0014501700000000 ] - [ 0.0003365000000000, 0.0000000000000000, 0.0015180600000000 ] - [ 0.0013740700000000, 0.0000000000000000, 0.0012632600000000 ] - [ 0.0012922400000000, -0.0011654900000000, -0.0026564600000000 ] - [ 0.0006108000000000, 0.0000463400000000, 0.0037805100000000 ] - [ 0.0033949900000000, -0.0029370500000000, -0.0063940100000000 ] - [ 0.0007790900000000, -0.0001015300000000, 0.0006946000000000 ] - [ 0.0006108000000000, -0.0000463400000000, 0.0037805100000000 ] - [ 0.0012922400000000, 0.0011654900000000, -0.0026564600000000 ] - [ 0.0007790900000000, 0.0001015300000000, 0.0006946000000000 ] - [ 0.0033949900000000, 0.0029370500000000, -0.0063940100000000 ] - [ 0.0014047600000000, -0.0002118000000000, -0.0008007900000000 ] - [ -0.0006395100000000, 0.0007918400000000, 0.0034952500000000 ] - [ 0.0033713600000000, -0.0241505200000000, 0.0111108300000000 ] - [ -0.0005992100000000, 0.0002478600000000, 0.0004860400000000 ] - [ -0.0006395100000000, -0.0007918400000000, 0.0034952500000000 ] - [ 0.0014047600000000, 0.0002118000000000, -0.0008007900000000 ] - [ -0.0005992100000000, -0.0002478600000000, 0.0004860400000000 ] - [ 0.0033713600000000, 0.0241505200000000, 0.0111108300000000 ] - [ -0.0003760900000000, -0.0000266100000000, -0.0010985100000000 ] - [ 0.0012545100000000, -0.0006937600000000, 0.0040770500000000 ] - [ -0.0106268600000000, 0.0039804900000000, -0.0016713500000000 ] - [ 0.0002032200000000, 0.0003533700000000, 0.0009689300000000 ] - [ 0.0012545100000000, 0.0006937600000000, 0.0040770500000000 ] - [ -0.0003760900000000, 0.0000266100000000, -0.0010985100000000 ] - [ 0.0002032200000000, -0.0003533700000000, 0.0009689300000000 ] - [ -0.0106268600000000, -0.0039804900000000, -0.0016713500000000 ] - [ 0.0005052300000000, 0.0000099100000000, -0.0017413000000000 ] - [ 0.0015100600000000, 0.0004505600000000, 0.0021940100000000 ] - [ -0.0120763700000000, 0.0006025200000000, -0.0378986500000000 ] - [ 0.0009500800000000, -0.0006915400000000, 0.0013923200000000 ] - [ 0.0015100600000000, -0.0004505600000000, 0.0021940100000000 ] - [ 0.0005052300000000, -0.0000099100000000, -0.0017413000000000 ] - [ 0.0009500800000000, 0.0006915400000000, 0.0013923200000000 ] - [ -0.0120763700000000, -0.0006025200000000, -0.0378986500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010675600000000, -0.0001543900000000, -0.0004100000000000 ] - [ 0.0029076900000000, -0.0003873400000000, 0.0001035900000000 ] - [ 0.0005706700000000, 0.0001235200000000, -0.0005257000000000 ] - [ -0.0007398500000000, -0.0000095200000000, 0.0009621400000000 ] - [ 0.0029076900000000, 0.0003873400000000, 0.0001035900000000 ] - [ -0.0010675600000000, 0.0001543900000000, -0.0004100000000000 ] - [ -0.0007398500000000, 0.0000095200000000, 0.0009621400000000 ] - [ 0.0005706700000000, -0.0001235200000000, -0.0005257000000000 ] - [ -0.0006929800000000, -0.0000557600000000, 0.0000576000000000 ] - [ 0.0014035000000000, -0.0000374900000000, -0.0021262500000000 ] - [ -0.0000183600000000, -0.0000513900000000, 0.0001123400000000 ] - [ 0.0016425000000000, -0.0012889000000000, 0.0009060700000000 ] - [ 0.0014035000000000, 0.0000374900000000, -0.0021262500000000 ] - [ -0.0006929800000000, 0.0000557600000000, 0.0000576000000000 ] - [ 0.0016425000000000, 0.0012889000000000, 0.0009060700000000 ] - [ -0.0000183600000000, 0.0000513900000000, 0.0001123400000000 ] - [ 0.0007165500000000, -0.0007914800000000, -0.0019695200000000 ] - [ 0.0006276800000000, 0.0001752100000000, 0.0009124600000000 ] - [ 0.0003366400000000, 0.0001828100000000, -0.0003599400000000 ] - [ -0.0004148600000000, -0.0000307200000000, -0.0003195600000000 ] - [ 0.0006276800000000, -0.0001752100000000, 0.0009124600000000 ] - [ 0.0007165500000000, 0.0007914800000000, -0.0019695200000000 ] - [ -0.0004148600000000, 0.0000307200000000, -0.0003195600000000 ] - [ 0.0003366400000000, -0.0001828100000000, -0.0003599400000000 ] - [ -0.0011110800000000, -0.0004829500000000, 0.0008173800000000 ] - [ 0.0097788000000000, -0.0129425300000000, -0.0034125700000000 ] - [ 0.0004206700000000, -0.0001723200000000, -0.0003732600000000 ] - [ -0.0001362400000000, 0.0002666500000000, -0.0005719300000000 ] - [ 0.0097788000000000, 0.0129425300000000, -0.0034125700000000 ] - [ -0.0011110800000000, 0.0004829500000000, 0.0008173800000000 ] - [ 0.0017334300000000, -0.0006712200000000, 0.0008535400000000 ] - [ -0.0001362400000000, -0.0002666500000000, -0.0005719300000000 ] - [ 0.0001377100000000, 0.0000651600000000, -0.0006378900000000 ] - [ 0.0010530900000000, 0.0006816800000000, -0.0006001900000000 ] - [ -0.0000703400000000, -0.0003231600000000, -0.0002048700000000 ] - [ -0.0045666700000000, -0.0001902000000000, -0.0001274900000000 ] - [ 0.0010530900000000, -0.0006816800000000, -0.0006001900000000 ] - [ 0.0001377100000000, -0.0000651600000000, -0.0006378900000000 ] - [ -0.0045666700000000, 0.0001902000000000, -0.0001274900000000 ] - [ -0.0000703400000000, 0.0003231600000000, -0.0002048700000000 ] - [ 0.0012426200000000, 0.0000000000000000, 0.0003095000000000 ] - [ -0.0003653000000000, 0.0000000000000000, 0.0002573700000000 ] - [ 0.0003474600000000, 0.0000000000000000, 0.0003281000000000 ] - [ -0.0003545700000000, 0.0000000000000000, -0.0003498100000000 ] - [ 0.0005795400000000, 0.0000000000000000, 0.0000066100000000 ] - [ 0.0002919700000000, 0.0000000000000000, -0.0001139800000000 ] - [ -0.0000830500000000, 0.0000000000000000, 0.0000194100000000 ] - [ 0.0000599700000000, 0.0000000000000000, -0.0006228800000000 ] - [ 0.0000908400000000, 0.0000000000000000, -0.0002147800000000 ] - [ -0.0005647600000000, 0.0000000000000000, 0.0000545800000000 ] - [ -0.0000897400000000, 0.0000000000000000, -0.0005709200000000 ] - [ 0.0009058100000000, 0.0000000000000000, -0.0000878200000000 ] - [ 0.0000887700000000, 0.0000000000000000, -0.0000521600000000 ] - [ 0.0003187800000000, 0.0000000000000000, 0.0011091500000000 ] - [ -0.0006499800000000, 0.0000000000000000, 0.0000531700000000 ] - [ 0.0010582700000000, 0.0000000000000000, -0.0009307300000000 ] - [ -0.0784695900000000, 0.0000000000000000, 0.0392034800000000 ] - [ 0.0002643400000000, 0.0000000000000000, 0.0000841900000000 ] - [ 0.0001891500000000, 0.0000000000000000, -0.0001517600000000 ] - [ 0.0003902100000000, 0.0000000000000000, -0.0000818500000000 ] - [ 0.0008613100000000, -0.0001720700000000, 0.0005623300000000 ] - [ -0.0029987800000000, -0.0060536900000000, -0.0005965100000000 ] - [ 0.0004206700000000, 0.0001723200000000, -0.0003732600000000 ] - [ 0.0004497200000000, 0.0003860600000000, 0.0002121100000000 ] - [ -0.0029987800000000, 0.0060536900000000, -0.0005965100000000 ] - [ 0.0008613100000000, 0.0001720700000000, 0.0005623300000000 ] - [ 0.0004497200000000, -0.0003860600000000, 0.0002121100000000 ] - [ 0.0017334300000000, 0.0006712200000000, 0.0008535400000000 ] - [ 0.0001283200000000, 0.0000000000000000, 0.0001104300000000 ] - [ 0.0005988200000000, 0.0000000000000000, 0.0007249200000000 ] - [ -0.0007233100000000, 0.0000000000000000, 0.0001296600000000 ] - [ -0.0016512100000000, 0.0000000000000000, 0.0002926100000000 ] - [ 0.0009347200000000, 0.0000000000000000, -0.0008790700000000 ] - [ -0.0011175000000000, 0.0000000000000000, -0.0009614700000000 ] - [ -0.0006264200000000, 0.0000000000000000, 0.0006988000000000 ] - [ 0.0000988700000000, 0.0000000000000000, -0.0010585500000000 ] - [ -0.0008217900000000, 0.0001412500000000, 0.0004205500000000 ] - [ -0.0012836100000000, 0.0002950700000000, 0.0004219700000000 ] - [ -0.0002518100000000, -0.0000694900000000, -0.0001739800000000 ] - [ 0.0408799300000000, -0.0477370100000000, -0.0186247200000000 ] - [ -0.0012836100000000, -0.0002950700000000, 0.0004219700000000 ] - [ -0.0008217900000000, -0.0001412500000000, 0.0004205500000000 ] - [ 0.0408799300000000, 0.0477370100000000, -0.0186247200000000 ] - [ -0.0002518100000000, 0.0000694900000000, -0.0001739800000000 ] - [ 0.0006406300000000, -0.0001837400000000, -0.0003151200000000 ] - [ -0.0014135700000000, -0.0001309300000000, 0.0018714600000000 ] - [ -0.0005334800000000, 0.0003308200000000, -0.0001081200000000 ] - [ -0.0025192100000000, -0.0026596200000000, 0.0001915400000000 ] - [ -0.0014135700000000, 0.0001309300000000, 0.0018714600000000 ] - [ 0.0006406300000000, 0.0001837400000000, -0.0003151200000000 ] - [ -0.0025192100000000, 0.0026596200000000, 0.0001915400000000 ] - [ -0.0005334800000000, -0.0003308200000000, -0.0001081200000000 ] - [ 0.0006257300000000, -0.0008585600000000, 0.0028251000000000 ] - [ -0.0025613800000000, -0.0000678700000000, -0.0002081600000000 ] - [ -0.0004633500000000, 0.0003040900000000, 0.0002447400000000 ] - [ 0.0013814600000000, 0.0001268600000000, -0.0001637600000000 ] - [ -0.0025613800000000, 0.0000678700000000, -0.0002081600000000 ] - [ 0.0006257300000000, 0.0008585600000000, 0.0028251000000000 ] - [ 0.0013814600000000, -0.0001268600000000, -0.0001637600000000 ] - [ -0.0004633500000000, -0.0003040900000000, 0.0002447400000000 ] - [ 0.0009430500000000, 0.0007516300000000, -0.0000587200000000 ] - [ -0.0050698600000000, -0.0028828700000000, 0.0040753900000000 ] - [ -0.0013736600000000, -0.0006403700000000, 0.0000090200000000 ] - [ -0.0004488500000000, -0.0008080000000000, -0.0023241600000000 ] - [ -0.0050698600000000, 0.0028828700000000, 0.0040753900000000 ] - [ 0.0009430500000000, -0.0007516300000000, -0.0000587200000000 ] - [ -0.0004488500000000, 0.0008080000000000, -0.0023241600000000 ] - [ -0.0013736600000000, 0.0006403700000000, 0.0000090200000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013201900000000, -0.0000577200000000, 0.0011401800000000 ] - [ -0.0031665400000000, 0.0001718900000000, -0.0008363700000000 ] - [ -0.0003189800000000, 0.0000922700000000, -0.0002066000000000 ] - [ 0.0004711600000000, 0.0002221300000000, -0.0002290500000000 ] - [ -0.0031665400000000, -0.0001718900000000, -0.0008363700000000 ] - [ 0.0013201900000000, 0.0000577200000000, 0.0011401800000000 ] - [ 0.0004711600000000, -0.0002221300000000, -0.0002290500000000 ] - [ -0.0003189800000000, -0.0000922700000000, -0.0002066000000000 ] - [ -0.0000566400000000, 0.0000861900000000, 0.0000724900000000 ] - [ -0.0006555500000000, 0.0000666600000000, 0.0020050500000000 ] - [ -0.0007333500000000, 0.0000230900000000, -0.0002420800000000 ] - [ -0.0008911500000000, 0.0012525300000000, -0.0007765100000000 ] - [ -0.0006555500000000, -0.0000666600000000, 0.0020050500000000 ] - [ -0.0000566400000000, -0.0000861900000000, 0.0000724900000000 ] - [ -0.0008911500000000, -0.0012525300000000, -0.0007765100000000 ] - [ -0.0007333500000000, -0.0000230900000000, -0.0002420800000000 ] - [ -0.0004587200000000, 0.0008293900000000, 0.0011575400000000 ] - [ -0.0008897700000000, -0.0001353500000000, -0.0001059500000000 ] - [ -0.0000774000000000, -0.0002234200000000, 0.0011705400000000 ] - [ 0.0001559500000000, -0.0000145600000000, -0.0005104700000000 ] - [ -0.0008897700000000, 0.0001353500000000, -0.0001059500000000 ] - [ -0.0004587200000000, -0.0008293900000000, 0.0011575400000000 ] - [ 0.0001559500000000, 0.0000145600000000, -0.0005104700000000 ] - [ -0.0000774000000000, 0.0002234200000000, 0.0011705400000000 ] - [ -0.0000162400000000, -0.0003028400000000, 0.0002524800000000 ] - [ -0.0087668100000000, 0.0123196300000000, 0.0023410100000000 ] - [ 0.0007865600000000, -0.0000582700000000, -0.0001877400000000 ] - [ -0.0009939000000000, 0.0005224100000000, -0.0005011400000000 ] - [ -0.0087668100000000, -0.0123196300000000, 0.0023410100000000 ] - [ -0.0000162400000000, 0.0003028400000000, 0.0002524800000000 ] - [ -0.0005976300000000, -0.0001167900000000, 0.0002171500000000 ] - [ -0.0009939000000000, -0.0005224100000000, -0.0005011400000000 ] - [ -0.0002107300000000, 0.0005589200000000, 0.0009642300000000 ] - [ -0.0009871200000000, -0.0000623100000000, 0.0002918500000000 ] - [ 0.0000013600000000, -0.0002979500000000, -0.0001117400000000 ] - [ 0.0046358400000000, -0.0004026900000000, 0.0004345900000000 ] - [ -0.0009871200000000, 0.0000623100000000, 0.0002918500000000 ] - [ -0.0002107300000000, -0.0005589200000000, 0.0009642300000000 ] - [ 0.0046358400000000, 0.0004026900000000, 0.0004345900000000 ] - [ 0.0000013600000000, 0.0002979500000000, -0.0001117400000000 ] - [ 0.0006135900000000, 0.0000000000000000, 0.0001585000000000 ] - [ -0.0014982200000000, 0.0000000000000000, -0.0007276800000000 ] - [ 0.0015189700000000, 0.0000000000000000, -0.0008002400000000 ] - [ -0.0015034400000000, 0.0000000000000000, 0.0008204000000000 ] - [ -0.0002807500000000, 0.0000000000000000, -0.0000958200000000 ] - [ -0.0005924900000000, 0.0000000000000000, 0.0002025500000000 ] - [ 0.0003832100000000, 0.0000000000000000, 0.0000673100000000 ] - [ -0.0003610300000000, 0.0000000000000000, 0.0005348600000000 ] - [ -0.0000813000000000, 0.0000000000000000, 0.0000861200000000 ] - [ 0.0005581600000000, 0.0000000000000000, 0.0000757000000000 ] - [ 0.0000962200000000, 0.0000000000000000, 0.0007002400000000 ] - [ -0.0009187300000000, 0.0000000000000000, -0.0000390300000000 ] - [ -0.0004217700000000, 0.0000000000000000, -0.0002163700000000 ] - [ 0.0000113500000000, 0.0000000000000000, -0.0008394500000000 ] - [ 0.0003162000000000, 0.0000000000000000, 0.0002153600000000 ] - [ -0.0007268300000000, 0.0000000000000000, 0.0006637200000000 ] - [ 0.0768355000000000, 0.0000000000000000, -0.0392164000000000 ] - [ 0.0003962400000000, 0.0000000000000000, -0.0002250200000000 ] - [ -0.0008551400000000, 0.0000000000000000, 0.0000093300000000 ] - [ 0.0002671300000000, 0.0000000000000000, 0.0002205100000000 ] - [ 0.0003500100000000, -0.0000533000000000, -0.0000071500000000 ] - [ 0.0017928800000000, 0.0057637300000000, 0.0000186200000000 ] - [ 0.0007865600000000, 0.0000582700000000, -0.0001877400000000 ] - [ -0.0016681000000000, -0.0001637800000000, 0.0003425500000000 ] - [ 0.0017928800000000, -0.0057637300000000, 0.0000186200000000 ] - [ 0.0003500100000000, 0.0000533000000000, -0.0000071500000000 ] - [ -0.0016681000000000, 0.0001637800000000, 0.0003425500000000 ] - [ -0.0005976300000000, 0.0001167900000000, 0.0002171500000000 ] - [ -0.0004319100000000, 0.0000000000000000, -0.0000575200000000 ] - [ -0.0003037800000000, 0.0000000000000000, -0.0007809800000000 ] - [ 0.0004245600000000, 0.0000000000000000, -0.0001812900000000 ] - [ 0.0019492900000000, 0.0000000000000000, -0.0002387400000000 ] - [ -0.0015507800000000, 0.0000000000000000, -0.0005183700000000 ] - [ 0.0017366300000000, 0.0000000000000000, 0.0023700300000000 ] - [ 0.0000161900000000, 0.0000000000000000, 0.0006996900000000 ] - [ 0.0005131200000000, 0.0000000000000000, -0.0003400400000000 ] - [ -0.0001673600000000, -0.0000158700000000, -0.0007267400000000 ] - [ 0.0022795400000000, -0.0001707400000000, -0.0001184500000000 ] - [ -0.0007450000000000, -0.0000545600000000, 0.0004816800000000 ] - [ -0.0392920200000000, 0.0480978700000000, 0.0184293200000000 ] - [ 0.0022795400000000, 0.0001707400000000, -0.0001184500000000 ] - [ -0.0001673600000000, 0.0000158700000000, -0.0007267400000000 ] - [ -0.0392920200000000, -0.0480978700000000, 0.0184293200000000 ] - [ -0.0007450000000000, 0.0000545600000000, 0.0004816800000000 ] - [ -0.0002329400000000, -0.0000674500000000, -0.0003674800000000 ] - [ 0.0010078000000000, -0.0001146100000000, -0.0011859500000000 ] - [ 0.0009419200000000, -0.0000857900000000, 0.0007985200000000 ] - [ 0.0021248100000000, 0.0028997600000000, -0.0008761000000000 ] - [ 0.0010078000000000, 0.0001146100000000, -0.0011859500000000 ] - [ -0.0002329400000000, 0.0000674500000000, -0.0003674800000000 ] - [ 0.0021248100000000, -0.0028997600000000, -0.0008761000000000 ] - [ 0.0009419200000000, 0.0000857900000000, 0.0007985200000000 ] - [ -0.0006723800000000, 0.0002993900000000, -0.0024513300000000 ] - [ 0.0026155600000000, -0.0004916600000000, -0.0001665300000000 ] - [ 0.0004164000000000, 0.0002560600000000, -0.0006211600000000 ] - [ -0.0013105300000000, 0.0004439100000000, 0.0005541900000000 ] - [ 0.0026155600000000, 0.0004916600000000, -0.0001665300000000 ] - [ -0.0006723800000000, -0.0002993900000000, -0.0024513300000000 ] - [ -0.0013105300000000, -0.0004439100000000, 0.0005541900000000 ] - [ 0.0004164000000000, -0.0002560600000000, -0.0006211600000000 ] - [ -0.0022493300000000, 0.0004018400000000, -0.0000841900000000 ] - [ 0.0063770000000000, 0.0040383900000000, -0.0039405600000000 ] - [ 0.0000742300000000, -0.0005121700000000, 0.0001365100000000 ] - [ 0.0017518800000000, -0.0003496500000000, 0.0021711000000000 ] - [ 0.0063770000000000, -0.0040383900000000, -0.0039405600000000 ] - [ -0.0022493300000000, -0.0004018400000000, -0.0000841900000000 ] - [ 0.0017518800000000, 0.0003496500000000, 0.0021711000000000 ] - [ 0.0000742300000000, 0.0005121700000000, 0.0001365100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003858200000000, -0.0004197900000000, 0.0020588400000000 ] - [ -0.0035931400000000, 0.0010731800000000, -0.0007925600000000 ] - [ 0.0000311100000000, 0.0000262800000000, -0.0002534900000000 ] - [ -0.0022812100000000, 0.0014642700000000, -0.0000145200000000 ] - [ 0.0033214600000000, 0.0012896300000000, 0.0000807300000000 ] - [ -0.0001291300000000, -0.0002059800000000, -0.0013542000000000 ] - [ 0.0019946000000000, 0.0012463800000000, 0.0007251500000000 ] - [ 0.0002409200000000, -0.0001898800000000, -0.0004549600000000 ] - [ -0.0002141600000000, -0.0004160900000000, -0.0002351600000000 ] - [ -0.0018092200000000, 0.0009599300000000, 0.0025180700000000 ] - [ -0.0003472600000000, -0.0001066000000000, -0.0001981700000000 ] - [ -0.0022877400000000, 0.0013428900000000, -0.0013306300000000 ] - [ 0.0025581300000000, 0.0009460700000000, -0.0026493500000000 ] - [ -0.0005323100000000, -0.0004308900000000, 0.0003657300000000 ] - [ 0.0030442800000000, 0.0013524700000000, 0.0014735800000000 ] - [ -0.0003990600000000, -0.0000900200000000, 0.0000644400000000 ] - [ -0.0019789600000000, -0.0002557700000000, 0.0023022800000000 ] - [ -0.0005005300000000, -0.0000096900000000, -0.0000437100000000 ] - [ -0.0001067800000000, -0.0001923800000000, 0.0012083500000000 ] - [ -0.0005164200000000, 0.0003588400000000, -0.0035903400000000 ] - [ 0.0002222400000000, -0.0000668200000000, 0.0008586700000000 ] - [ 0.0022666800000000, -0.0003216900000000, -0.0031185400000000 ] - [ 0.0002392100000000, 0.0004194900000000, 0.0027692500000000 ] - [ 0.0003865300000000, -0.0001337300000000, -0.0003930200000000 ] - [ -0.0001652400000000, -0.0002532300000000, 0.0008357100000000 ] - [ -0.0193997900000000, 0.0134975300000000, 0.0031024400000000 ] - [ 0.0008828300000000, -0.0002788300000000, -0.0000475100000000 ] - [ -0.0004369300000000, 0.0004183500000000, -0.0005834700000000 ] - [ 0.0203353800000000, 0.0142607600000000, -0.0041633600000000 ] - [ -0.0009529200000000, 0.0005418600000000, 0.0002231500000000 ] - [ 0.0012412700000000, -0.0006340400000000, 0.0009343300000000 ] - [ -0.0006798800000000, -0.0003783200000000, -0.0004758100000000 ] - [ -0.0003537000000000, 0.0005787200000000, 0.0009107000000000 ] - [ -0.0001466300000000, 0.0001201200000000, 0.0000853100000000 ] - [ -0.0001302700000000, -0.0002710100000000, -0.0001455000000000 ] - [ -0.0014687100000000, 0.0103541600000000, -0.0179619800000000 ] - [ 0.0002327500000000, -0.0005029200000000, -0.0004071000000000 ] - [ 0.0002726400000000, -0.0000380800000000, -0.0005979700000000 ] - [ 0.0015092800000000, 0.0109872000000000, 0.0184539300000000 ] - [ 0.0000446900000000, 0.0003519900000000, -0.0001716000000000 ] - [ 0.0009282900000000, -0.0001958300000000, 0.0002361800000000 ] - [ -0.0009256600000000, 0.0008105900000000, -0.0002335300000000 ] - [ 0.0009259200000000, -0.0007911100000000, -0.0002313100000000 ] - [ -0.0009229400000000, 0.0081822300000000, 0.0002324800000000 ] - [ 0.0001468200000000, -0.0004307600000000, -0.0000444800000000 ] - [ -0.0001308300000000, 0.0057308500000000, 0.0000373800000000 ] - [ 0.0001457900000000, -0.0013361000000000, 0.0000437100000000 ] - [ -0.0001457000000000, 0.0010717400000000, -0.0000433400000000 ] - [ -0.0000039800000000, -0.0004385700000000, -0.0000740200000000 ] - [ 0.0000039800000000, 0.0071242400000000, 0.0000762900000000 ] - [ -0.0000014900000000, -0.0017048900000000, 0.0000710000000000 ] - [ 0.0000043600000000, 0.0012948600000000, -0.0000727200000000 ] - [ -0.0001658200000000, -0.0002474800000000, -0.0001297700000000 ] - [ 0.0001695200000000, 0.0047535500000000, 0.0001375300000000 ] - [ -0.0001658300000000, -0.0010642000000000, 0.0001271800000000 ] - [ 0.0001678100000000, 0.0020617100000000, -0.0001307400000000 ] - [ 0.0033570400000000, -0.3654557200000000, -0.0031814700000000 ] - [ 0.0003224000000000, 0.0004962000000000, -0.0000818800000000 ] - [ -0.0003217600000000, -0.0007819100000000, -0.0000806100000000 ] - [ 0.0003217500000000, 0.0006384100000000, 0.0000797300000000 ] - [ 0.0004871200000000, -0.0001956600000000, 0.0001512500000000 ] - [ -0.0133301300000000, 0.0230768000000000, 0.0043848900000000 ] - [ 0.0003089500000000, -0.0000728500000000, -0.0004913900000000 ] - [ -0.0009403200000000, 0.0002594100000000, 0.0004642200000000 ] - [ 0.0122871500000000, 0.0237721800000000, -0.0050113800000000 ] - [ 0.0007122800000000, 0.0000080300000000, 0.0003868200000000 ] - [ -0.0002576100000000, 0.0000543100000000, 0.0000731300000000 ] - [ -0.0001260100000000, 0.0001642300000000, 0.0001266900000000 ] - [ -0.0001526800000000, -0.0005141400000000, 0.0000275000000000 ] - [ 0.0001495000000000, 0.0020297600000000, -0.0000228300000000 ] - [ -0.0001539900000000, -0.0004059600000000, -0.0000260200000000 ] - [ 0.0001532700000000, 0.0009813300000000, 0.0000262600000000 ] - [ -0.0003014000000000, -0.0028347500000000, -0.0006944300000000 ] - [ 0.0002977000000000, 0.0020609300000000, 0.0006937200000000 ] - [ -0.0003065200000000, -0.0002034100000000, 0.0006980100000000 ] - [ 0.0003065900000000, 0.0005349900000000, -0.0006969700000000 ] - [ -0.0007229700000000, -0.0004723700000000, 0.0001357700000000 ] - [ 0.0008901200000000, 0.0007434800000000, 0.0004435600000000 ] - [ -0.0009675200000000, -0.0004371700000000, -0.0000885100000000 ] - [ -0.0483501400000000, 0.1482870200000000, 0.0428912200000000 ] - [ 0.0001121400000000, 0.0006153600000000, -0.0001392200000000 ] - [ -0.0002665000000000, -0.0005974400000000, -0.0004423900000000 ] - [ 0.0458173400000000, 0.1400324500000000, -0.0400431000000000 ] - [ -0.0000370500000000, -0.0003093800000000, 0.0003921300000000 ] - [ -0.0000778300000000, 0.0019578700000000, -0.0018248800000000 ] - [ -0.0013221800000000, -0.0017572800000000, 0.0015922000000000 ] - [ 0.0001793000000000, 0.0006818200000000, -0.0000375100000000 ] - [ -0.0170114400000000, -0.0058885900000000, 0.0029119200000000 ] - [ 0.0009098100000000, -0.0015048600000000, -0.0008937700000000 ] - [ 0.0004932500000000, 0.0022123400000000, 0.0011393400000000 ] - [ 0.0165306800000000, -0.0061574000000000, -0.0035989300000000 ] - [ 0.0002258000000000, 0.0004313000000000, 0.0007327500000000 ] - [ -0.0007884600000000, 0.0010826400000000, 0.0033211500000000 ] - [ -0.0016648300000000, -0.0012960200000000, 0.0001095800000000 ] - [ -0.0001971600000000, 0.0006046400000000, 0.0002121800000000 ] - [ -0.0056256900000000, -0.0094634400000000, -0.0062186400000000 ] - [ 0.0017015200000000, -0.0007384400000000, -0.0004815600000000 ] - [ 0.0007452000000000, 0.0016320600000000, -0.0029430300000000 ] - [ 0.0056912000000000, -0.0100263200000000, 0.0065994900000000 ] - [ 0.0001528800000000, 0.0000457900000000, -0.0005820600000000 ] - [ 0.0002161300000000, 0.0018334800000000, 0.0009420800000000 ] - [ -0.0069236900000000, -0.0103805100000000, 0.0045504300000000 ] - [ -0.0005989200000000, -0.0002203000000000, 0.0000778300000000 ] - [ -0.0006745400000000, -0.0034773300000000, -0.0009875200000000 ] - [ 0.0081875200000000, -0.0115275500000000, -0.0043876900000000 ] - [ -0.0015109700000000, 0.0006769000000000, -0.0010878100000000 ] - [ 0.0019692600000000, -0.0023337300000000, 0.0008243400000000 ] - [ -0.0007057000000000, 0.0009236100000000, 0.0000658400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001017900000000, 0.0005341200000000, 0.0020549800000000 ] - [ -0.0000190700000000, -0.0002406900000000, -0.0005492800000000 ] - [ 0.0000306100000000, 0.0000785200000000, -0.0001662900000000 ] - [ 0.0020323000000000, -0.0003983500000000, 0.0002255000000000 ] - [ -0.0000190700000000, 0.0002406900000000, -0.0005492800000000 ] - [ 0.0001017900000000, -0.0005341200000000, 0.0020549800000000 ] - [ 0.0020323000000000, 0.0003983500000000, 0.0002255000000000 ] - [ 0.0000306100000000, -0.0000785200000000, -0.0001662900000000 ] - [ -0.0005468400000000, 0.0003526500000000, 0.0015797200000000 ] - [ 0.0001527500000000, 0.0001540800000000, -0.0008476300000000 ] - [ -0.0003886900000000, 0.0000140500000000, 0.0001237500000000 ] - [ 0.0001841300000000, 0.0000261100000000, -0.0012543600000000 ] - [ 0.0001527500000000, -0.0001540800000000, -0.0008476300000000 ] - [ -0.0005468400000000, -0.0003526500000000, 0.0015797200000000 ] - [ 0.0001841300000000, -0.0000261100000000, -0.0012543600000000 ] - [ -0.0003886900000000, -0.0000140500000000, 0.0001237500000000 ] - [ -0.0007857400000000, 0.0009487100000000, -0.0003038600000000 ] - [ -0.0001887400000000, -0.0000224700000000, 0.0002283800000000 ] - [ -0.0001196000000000, 0.0000076000000000, 0.0006871600000000 ] - [ 0.0001387000000000, 0.0003993500000000, 0.0026228500000000 ] - [ -0.0001887400000000, 0.0000224700000000, 0.0002283800000000 ] - [ -0.0007857400000000, -0.0009487100000000, -0.0003038600000000 ] - [ 0.0001387000000000, -0.0003993500000000, 0.0026228500000000 ] - [ -0.0001196000000000, -0.0000076000000000, 0.0006871600000000 ] - [ -0.0001320300000000, -0.0001434800000000, 0.0009428800000000 ] - [ 0.0020801600000000, -0.0021800200000000, -0.0047492800000000 ] - [ 0.0011759800000000, 0.0000089100000000, 0.0005500600000000 ] - [ -0.0005320100000000, 0.0003799600000000, -0.0002427600000000 ] - [ 0.0020801600000000, 0.0021800200000000, -0.0047492800000000 ] - [ -0.0001320300000000, 0.0001434800000000, 0.0009428800000000 ] - [ 0.0009940100000000, -0.0004613400000000, 0.0002635200000000 ] - [ -0.0005320100000000, -0.0003799600000000, -0.0002427600000000 ] - [ -0.0004475800000000, 0.0006977600000000, 0.0012212300000000 ] - [ 0.0001046900000000, 0.0003707700000000, -0.0005465800000000 ] - [ 0.0000544500000000, -0.0002410500000000, 0.0003192700000000 ] - [ 0.0009126600000000, -0.0123249000000000, 0.0089621700000000 ] - [ 0.0001046900000000, -0.0003707700000000, -0.0005465800000000 ] - [ -0.0004475800000000, -0.0006977600000000, 0.0012212300000000 ] - [ 0.0009126600000000, 0.0123249000000000, 0.0089621700000000 ] - [ 0.0000544500000000, 0.0002410500000000, 0.0003192700000000 ] - [ 0.0009822800000000, 0.0000000000000000, 0.0004695400000000 ] - [ -0.0007573100000000, 0.0000000000000000, -0.0005888900000000 ] - [ 0.0011155400000000, 0.0000000000000000, 0.0009868700000000 ] - [ -0.0009840300000000, 0.0000000000000000, -0.0000278000000000 ] - [ 0.0001372200000000, 0.0000000000000000, 0.0000074700000000 ] - [ -0.0006362400000000, 0.0000000000000000, -0.0004078300000000 ] - [ 0.0002536400000000, 0.0000000000000000, 0.0012246000000000 ] - [ -0.0003181400000000, 0.0000000000000000, -0.0000785500000000 ] - [ -0.0000198700000000, 0.0000000000000000, 0.0001495400000000 ] - [ 0.0008230200000000, 0.0000000000000000, 0.0006063000000000 ] - [ -0.0003333200000000, 0.0000000000000000, 0.0005484200000000 ] - [ -0.0000043600000000, 0.0000000000000000, -0.0002205900000000 ] - [ -0.0001182700000000, 0.0000000000000000, 0.0000962300000000 ] - [ 0.0001517200000000, 0.0000000000000000, -0.0012895400000000 ] - [ -0.0003393700000000, 0.0000000000000000, 0.0015098600000000 ] - [ 0.0001588800000000, 0.0000000000000000, -0.0005136500000000 ] - [ 0.0389002500000000, 0.0000000000000000, -0.0681946000000000 ] - [ 0.0004815900000000, 0.0000000000000000, 0.0000165800000000 ] - [ -0.0002499000000000, 0.0000000000000000, -0.0001504400000000 ] - [ 0.0004843400000000, 0.0000000000000000, 0.0005504100000000 ] - [ 0.0007893200000000, -0.0001558800000000, 0.0003679300000000 ] - [ -0.0018937300000000, 0.0043869400000000, -0.0031036000000000 ] - [ 0.0011759800000000, -0.0000089100000000, 0.0005500600000000 ] - [ -0.0006454800000000, 0.0001042300000000, 0.0002352800000000 ] - [ -0.0018937300000000, -0.0043869400000000, -0.0031036000000000 ] - [ 0.0007893200000000, 0.0001558800000000, 0.0003679300000000 ] - [ -0.0006454800000000, -0.0001042300000000, 0.0002352800000000 ] - [ 0.0009940100000000, 0.0004613400000000, 0.0002635200000000 ] - [ 0.0001758000000000, 0.0000000000000000, -0.0004651200000000 ] - [ 0.0014689800000000, 0.0000000000000000, -0.0007764900000000 ] - [ 0.0000637600000000, 0.0000000000000000, -0.0001122000000000 ] - [ 0.0006006300000000, 0.0000000000000000, 0.0004155000000000 ] - [ -0.0006496300000000, 0.0000000000000000, -0.0006851600000000 ] - [ -0.0012522800000000, 0.0000000000000000, 0.0006421600000000 ] - [ -0.0003573400000000, 0.0000000000000000, 0.0005491200000000 ] - [ -0.0000995200000000, 0.0000000000000000, -0.0011108100000000 ] - [ -0.0007588800000000, -0.0000854500000000, -0.0015295900000000 ] - [ 0.0002663800000000, 0.0000538400000000, 0.0005586400000000 ] - [ -0.0009596500000000, -0.0001488700000000, -0.0003558600000000 ] - [ -0.0186730500000000, 0.0434681200000000, 0.0338787000000000 ] - [ 0.0002663800000000, -0.0000538400000000, 0.0005586400000000 ] - [ -0.0007588800000000, 0.0000854500000000, -0.0015295900000000 ] - [ -0.0186730500000000, -0.0434681200000000, 0.0338787000000000 ] - [ -0.0009596500000000, 0.0001488700000000, -0.0003558600000000 ] - [ -0.0002057100000000, 0.0008806300000000, -0.0033191900000000 ] - [ 0.0001516900000000, -0.0001139400000000, 0.0003224300000000 ] - [ 0.0001117700000000, 0.0000684100000000, 0.0002613800000000 ] - [ 0.0020629300000000, 0.0012667000000000, 0.0017264200000000 ] - [ 0.0001516900000000, 0.0001139400000000, 0.0003224300000000 ] - [ -0.0002057100000000, -0.0008806300000000, -0.0033191900000000 ] - [ 0.0020629300000000, -0.0012667000000000, 0.0017264200000000 ] - [ 0.0001117700000000, -0.0000684100000000, 0.0002613800000000 ] - [ 0.0015777800000000, 0.0007974300000000, -0.0019138500000000 ] - [ 0.0000204100000000, -0.0002398800000000, 0.0002853800000000 ] - [ 0.0001173200000000, 0.0003461000000000, -0.0008194800000000 ] - [ -0.0046978600000000, -0.0031514000000000, -0.0038942100000000 ] - [ 0.0000204100000000, 0.0002398800000000, 0.0002853800000000 ] - [ 0.0015777800000000, -0.0007974300000000, -0.0019138500000000 ] - [ -0.0046978600000000, 0.0031514000000000, -0.0038942100000000 ] - [ 0.0001173200000000, -0.0003461000000000, -0.0008194800000000 ] - [ -0.0013422800000000, 0.0012243500000000, -0.0026711500000000 ] - [ 0.0007709700000000, 0.0001811000000000, 0.0008175000000000 ] - [ -0.0006439600000000, -0.0006097700000000, -0.0003573500000000 ] - [ -0.0006889300000000, -0.0009499700000000, 0.0018137400000000 ] - [ 0.0007709700000000, -0.0001811000000000, 0.0008175000000000 ] - [ -0.0013422800000000, -0.0012243500000000, -0.0026711500000000 ] - [ -0.0006889300000000, 0.0009499700000000, 0.0018137400000000 ] - [ -0.0006439600000000, 0.0006097700000000, -0.0003573500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001514000000000, -0.0007540900000000, -0.0013276700000000 ] - [ -0.0002179000000000, 0.0000238500000000, -0.0001798400000000 ] - [ 0.0002180100000000, 0.0001363100000000, -0.0005649500000000 ] - [ -0.0022755000000000, 0.0006115100000000, 0.0005032200000000 ] - [ -0.0002179000000000, -0.0000238500000000, -0.0001798400000000 ] - [ 0.0001514000000000, 0.0007540900000000, -0.0013276700000000 ] - [ -0.0022755000000000, -0.0006115100000000, 0.0005032200000000 ] - [ 0.0002180100000000, -0.0001363100000000, -0.0005649500000000 ] - [ -0.0002082600000000, -0.0003278700000000, -0.0014414800000000 ] - [ 0.0006010400000000, -0.0001276300000000, 0.0007076700000000 ] - [ -0.0003602100000000, -0.0000436800000000, -0.0002503500000000 ] - [ 0.0005679100000000, -0.0000491800000000, 0.0013844600000000 ] - [ 0.0006010400000000, 0.0001276300000000, 0.0007076700000000 ] - [ -0.0002082600000000, 0.0003278700000000, -0.0014414800000000 ] - [ 0.0005679100000000, 0.0000491800000000, 0.0013844600000000 ] - [ -0.0003602100000000, 0.0000436800000000, -0.0002503500000000 ] - [ 0.0010484700000000, -0.0009073000000000, -0.0005029700000000 ] - [ -0.0000702300000000, 0.0000628800000000, 0.0005778200000000 ] - [ 0.0003796400000000, -0.0000483900000000, 0.0001191700000000 ] - [ -0.0003991500000000, -0.0004437400000000, -0.0034268100000000 ] - [ -0.0000702300000000, -0.0000628800000000, 0.0005778200000000 ] - [ 0.0010484700000000, 0.0009073000000000, -0.0005029700000000 ] - [ -0.0003991500000000, 0.0004437400000000, -0.0034268100000000 ] - [ 0.0003796400000000, 0.0000483900000000, 0.0001191700000000 ] - [ -0.0009930500000000, -0.0006458000000000, 0.0001319900000000 ] - [ -0.0009220300000000, 0.0013481900000000, 0.0036577900000000 ] - [ 0.0000443400000000, -0.0002323400000000, -0.0011025100000000 ] - [ -0.0005978200000000, 0.0004089400000000, -0.0008277700000000 ] - [ -0.0009220300000000, -0.0013481900000000, 0.0036577900000000 ] - [ -0.0009930500000000, 0.0006458000000000, 0.0001319900000000 ] - [ 0.0001408400000000, -0.0003285400000000, 0.0008054300000000 ] - [ -0.0005978200000000, -0.0004089400000000, -0.0008277700000000 ] - [ 0.0003784500000000, -0.0000776100000000, -0.0009024700000000 ] - [ -0.0000335400000000, 0.0002500600000000, 0.0002304200000000 ] - [ -0.0001258200000000, -0.0003819300000000, -0.0006412300000000 ] - [ -0.0008627700000000, 0.0115383900000000, -0.0085137800000000 ] - [ -0.0000335400000000, -0.0002500600000000, 0.0002304200000000 ] - [ 0.0003784500000000, 0.0000776100000000, -0.0009024700000000 ] - [ -0.0008627700000000, -0.0115383900000000, -0.0085137800000000 ] - [ -0.0001258200000000, 0.0003819300000000, -0.0006412300000000 ] - [ 0.0008798100000000, 0.0000000000000000, 0.0000017900000000 ] - [ -0.0011020900000000, 0.0000000000000000, 0.0001155400000000 ] - [ 0.0007444400000000, 0.0000000000000000, -0.0014602100000000 ] - [ -0.0008697200000000, 0.0000000000000000, 0.0004905300000000 ] - [ 0.0001634300000000, 0.0000000000000000, -0.0000962000000000 ] - [ 0.0003375800000000, 0.0000000000000000, 0.0004892700000000 ] - [ 0.0000444500000000, 0.0000000000000000, -0.0011388100000000 ] - [ 0.0000177100000000, 0.0000000000000000, -0.0000109900000000 ] - [ 0.0000289500000000, 0.0000000000000000, -0.0002784600000000 ] - [ -0.0008249400000000, 0.0000000000000000, -0.0004710700000000 ] - [ 0.0003431700000000, 0.0000000000000000, -0.0004177900000000 ] - [ -0.0000034500000000, 0.0000000000000000, 0.0000932900000000 ] - [ -0.0002149700000000, 0.0000000000000000, -0.0003642700000000 ] - [ 0.0001826500000000, 0.0000000000000000, 0.0015515000000000 ] - [ 0.0000059400000000, 0.0000000000000000, -0.0012398400000000 ] - [ 0.0001778800000000, 0.0000000000000000, 0.0002394500000000 ] - [ -0.0395247400000000, 0.0000000000000000, 0.0693312100000000 ] - [ 0.0001745600000000, 0.0000000000000000, -0.0001530400000000 ] - [ -0.0004094600000000, 0.0000000000000000, 0.0000072800000000 ] - [ 0.0001778600000000, 0.0000000000000000, -0.0004076200000000 ] - [ 0.0004142000000000, -0.0000761300000000, 0.0001946800000000 ] - [ 0.0006903600000000, -0.0046547000000000, 0.0025466600000000 ] - [ 0.0000443400000000, 0.0002323400000000, -0.0011025100000000 ] - [ -0.0005680400000000, 0.0001214500000000, 0.0003189500000000 ] - [ 0.0006903600000000, 0.0046547000000000, 0.0025466600000000 ] - [ 0.0004142000000000, 0.0000761300000000, 0.0001946800000000 ] - [ -0.0005680400000000, -0.0001214500000000, 0.0003189500000000 ] - [ 0.0001408400000000, 0.0003285400000000, 0.0008054300000000 ] - [ -0.0004742000000000, 0.0000000000000000, 0.0005167200000000 ] - [ -0.0011598300000000, 0.0000000000000000, 0.0007198300000000 ] - [ -0.0003646200000000, 0.0000000000000000, 0.0000591100000000 ] - [ -0.0002998400000000, 0.0000000000000000, -0.0003635100000000 ] - [ 0.0000390800000000, 0.0000000000000000, -0.0007186100000000 ] - [ 0.0018669400000000, 0.0000000000000000, 0.0007499800000000 ] - [ -0.0002543000000000, 0.0000000000000000, 0.0008496600000000 ] - [ 0.0007077000000000, 0.0000000000000000, -0.0002882700000000 ] - [ -0.0002408600000000, 0.0002107600000000, 0.0012213600000000 ] - [ 0.0007232900000000, 0.0000716000000000, -0.0002493400000000 ] - [ -0.0000303800000000, 0.0000232100000000, 0.0006597800000000 ] - [ 0.0196410300000000, -0.0433741500000000, -0.0347970000000000 ] - [ 0.0007232900000000, -0.0000716000000000, -0.0002493400000000 ] - [ -0.0002408600000000, -0.0002107600000000, 0.0012213600000000 ] - [ 0.0196410300000000, 0.0433741500000000, -0.0347970000000000 ] - [ -0.0000303800000000, -0.0000232100000000, 0.0006597800000000 ] - [ 0.0006103700000000, -0.0011274900000000, 0.0026208500000000 ] - [ -0.0005598000000000, -0.0001306500000000, 0.0003767700000000 ] - [ 0.0002963200000000, 0.0001776800000000, 0.0004240300000000 ] - [ -0.0024550400000000, -0.0010184000000000, -0.0024184500000000 ] - [ -0.0005598000000000, 0.0001306500000000, 0.0003767700000000 ] - [ 0.0006103700000000, 0.0011274900000000, 0.0026208500000000 ] - [ -0.0024550400000000, 0.0010184000000000, -0.0024184500000000 ] - [ 0.0002963200000000, -0.0001776800000000, 0.0004240300000000 ] - [ -0.0016316700000000, -0.0013602300000000, 0.0022849900000000 ] - [ 0.0000212800000000, -0.0003186300000000, -0.0006599500000000 ] - [ -0.0001622700000000, 0.0002130900000000, 0.0004467200000000 ] - [ 0.0047274700000000, 0.0037067100000000, 0.0042588600000000 ] - [ 0.0000212800000000, 0.0003186300000000, -0.0006599500000000 ] - [ -0.0016316700000000, 0.0013602300000000, 0.0022849900000000 ] - [ 0.0047274700000000, -0.0037067100000000, 0.0042588600000000 ] - [ -0.0001622700000000, -0.0002130900000000, 0.0004467200000000 ] - [ 0.0000470900000000, -0.0000743600000000, 0.0025286700000000 ] - [ 0.0004960100000000, 0.0009554800000000, -0.0006466900000000 ] - [ -0.0006560600000000, -0.0005438500000000, 0.0004994800000000 ] - [ 0.0019779100000000, -0.0002059800000000, -0.0019497500000000 ] - [ 0.0004960100000000, -0.0009554800000000, -0.0006466900000000 ] - [ 0.0000470900000000, 0.0000743600000000, 0.0025286700000000 ] - [ 0.0019779100000000, 0.0002059800000000, -0.0019497500000000 ] - [ -0.0006560600000000, 0.0005438500000000, 0.0004994800000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001529000000000, -0.0000704600000000, -0.0003310200000000 ] - [ -0.0000406800000000, -0.0002561100000000, -0.0005287700000000 ] - [ -0.0019455000000000, -0.0002647200000000, 0.0000256600000000 ] - [ -0.0018071900000000, 0.0000606600000000, 0.0014035900000000 ] - [ -0.0000406800000000, 0.0002561100000000, -0.0005287700000000 ] - [ 0.0001529000000000, 0.0000704600000000, -0.0003310200000000 ] - [ -0.0018071900000000, -0.0000606600000000, 0.0014035900000000 ] - [ -0.0019455000000000, 0.0002647200000000, 0.0000256600000000 ] - [ 0.0025808600000000, 0.0014359600000000, -0.0002613800000000 ] - [ 0.0010403500000000, -0.0003675800000000, -0.0013635000000000 ] - [ -0.0010296900000000, 0.0000915100000000, -0.0000481200000000 ] - [ 0.0000085800000000, -0.0001535400000000, 0.0001361400000000 ] - [ 0.0010403500000000, 0.0003675800000000, -0.0013635000000000 ] - [ 0.0025808600000000, -0.0014359600000000, -0.0002613800000000 ] - [ 0.0000085800000000, 0.0001535400000000, 0.0001361400000000 ] - [ -0.0010296900000000, -0.0000915100000000, -0.0000481200000000 ] - [ -0.0000958400000000, 0.0000537700000000, -0.0006984800000000 ] - [ -0.0004096000000000, 0.0000969800000000, 0.0005362000000000 ] - [ -0.0005055300000000, -0.0015935600000000, -0.0007785800000000 ] - [ 0.0019815200000000, 0.0009735500000000, -0.0005194000000000 ] - [ -0.0004096000000000, -0.0000969800000000, 0.0005362000000000 ] - [ -0.0000958400000000, -0.0000537700000000, -0.0006984800000000 ] - [ 0.0019815200000000, -0.0009735500000000, -0.0005194000000000 ] - [ -0.0005055300000000, 0.0015935600000000, -0.0007785800000000 ] - [ 0.0021071500000000, 0.0004335000000000, 0.0005344700000000 ] - [ 0.0016789500000000, -0.0007510700000000, -0.0005921000000000 ] - [ -0.0010750700000000, -0.0001176500000000, -0.0009016600000000 ] - [ -0.0024611200000000, 0.0010047400000000, -0.0006041100000000 ] - [ 0.0016789500000000, 0.0007510700000000, -0.0005921000000000 ] - [ 0.0021071500000000, -0.0004335000000000, 0.0005344700000000 ] - [ -0.0007809200000000, -0.0000829700000000, 0.0005160700000000 ] - [ -0.0024611200000000, -0.0010047400000000, -0.0006041100000000 ] - [ -0.0005358000000000, 0.0001292200000000, -0.0003487800000000 ] - [ -0.0003068600000000, 0.0002392800000000, -0.0003242700000000 ] - [ 0.0022116100000000, 0.0001951600000000, 0.0004736000000000 ] - [ 0.0006664000000000, -0.0009821200000000, 0.0018760500000000 ] - [ -0.0003068600000000, -0.0002392800000000, -0.0003242700000000 ] - [ -0.0005358000000000, -0.0001292200000000, -0.0003487800000000 ] - [ 0.0006664000000000, 0.0009821200000000, 0.0018760500000000 ] - [ 0.0022116100000000, -0.0001951600000000, 0.0004736000000000 ] - [ -0.0000307000000000, 0.0000000000000000, 0.0000969600000000 ] - [ -0.0016617600000000, 0.0000000000000000, -0.0002965100000000 ] - [ 0.0019904800000000, 0.0000000000000000, -0.0009305300000000 ] - [ -0.0001195000000000, 0.0000000000000000, -0.0001025900000000 ] - [ -0.0001751600000000, 0.0000000000000000, 0.0001263200000000 ] - [ -0.0002905700000000, 0.0000000000000000, 0.0000834600000000 ] - [ 0.0001748500000000, 0.0000000000000000, -0.0001436400000000 ] - [ 0.0033900100000000, 0.0000000000000000, 0.0015061100000000 ] - [ -0.0000968300000000, 0.0000000000000000, 0.0000358400000000 ] - [ -0.0004206300000000, 0.0000000000000000, 0.0017691300000000 ] - [ -0.0002758100000000, 0.0000000000000000, -0.0001304700000000 ] - [ -0.0002032500000000, 0.0000000000000000, -0.0000979100000000 ] - [ -0.0008443600000000, 0.0000000000000000, 0.0000696200000000 ] - [ -0.0003311300000000, 0.0000000000000000, 0.0004645700000000 ] - [ -0.0002138400000000, 0.0000000000000000, -0.0012035100000000 ] - [ 0.0006007700000000, 0.0000000000000000, -0.0017708000000000 ] - [ -0.0000498800000000, 0.0000000000000000, 0.0003924300000000 ] - [ 0.0007773300000000, 0.0000000000000000, 0.0012453700000000 ] - [ -0.0009028700000000, 0.0000000000000000, -0.0002821200000000 ] - [ -0.0014758700000000, 0.0000000000000000, -0.0003836500000000 ] - [ 0.0001193200000000, -0.0006237100000000, 0.0012981700000000 ] - [ -0.0005093300000000, -0.0000983600000000, -0.0001104600000000 ] - [ -0.0010750700000000, 0.0001176500000000, -0.0009016600000000 ] - [ -0.0021455500000000, -0.0006448400000000, -0.0006353900000000 ] - [ -0.0005093300000000, 0.0000983600000000, -0.0001104600000000 ] - [ 0.0001193200000000, 0.0006237100000000, 0.0012981700000000 ] - [ -0.0021455500000000, 0.0006448400000000, -0.0006353900000000 ] - [ -0.0007809200000000, 0.0000829700000000, 0.0005160700000000 ] - [ -0.0261589300000000, 0.0000000000000000, -0.0001559300000000 ] - [ -0.0013185100000000, 0.0000000000000000, -0.0000533600000000 ] - [ 0.0004140200000000, 0.0000000000000000, 0.0000196700000000 ] - [ 0.0005813400000000, 0.0000000000000000, 0.0000255600000000 ] - [ -0.0007537200000000, 0.0000000000000000, -0.0004424500000000 ] - [ -0.0000832700000000, 0.0000000000000000, 0.0006627500000000 ] - [ 0.0007870900000000, 0.0000000000000000, 0.0007572600000000 ] - [ 0.0010348400000000, 0.0000000000000000, -0.0008423800000000 ] - [ 0.0024627500000000, -0.0005143200000000, 0.0006374000000000 ] - [ 0.0022467600000000, -0.0003986300000000, 0.0006633900000000 ] - [ -0.0025548300000000, -0.0014633700000000, -0.0052840300000000 ] - [ -0.0006829900000000, 0.0000039000000000, -0.0013195200000000 ] - [ 0.0022467600000000, 0.0003986300000000, 0.0006633900000000 ] - [ 0.0024627500000000, 0.0005143200000000, 0.0006374000000000 ] - [ -0.0006829900000000, -0.0000039000000000, -0.0013195200000000 ] - [ -0.0025548300000000, 0.0014633700000000, -0.0052840300000000 ] - [ 0.0028480000000000, -0.0054590400000000, 0.0012840400000000 ] - [ 0.0016060200000000, -0.0029231000000000, 0.0051028500000000 ] - [ 0.0012510200000000, 0.0001815500000000, -0.0000456800000000 ] - [ 0.0000289200000000, 0.0000853900000000, -0.0003705800000000 ] - [ 0.0016060200000000, 0.0029231000000000, 0.0051028500000000 ] - [ 0.0028480000000000, 0.0054590400000000, 0.0012840400000000 ] - [ 0.0000289200000000, -0.0000853900000000, -0.0003705800000000 ] - [ 0.0012510200000000, -0.0001815500000000, -0.0000456800000000 ] - [ 0.0005800500000000, -0.0004329800000000, 0.0009117700000000 ] - [ 0.0003554100000000, -0.0003306200000000, -0.0001595600000000 ] - [ 0.0031999700000000, -0.0033737700000000, 0.0000016200000000 ] - [ 0.0020639300000000, -0.0012450400000000, -0.0045932000000000 ] - [ 0.0003554100000000, 0.0003306200000000, -0.0001595600000000 ] - [ 0.0005800500000000, 0.0004329800000000, 0.0009117700000000 ] - [ 0.0020639300000000, 0.0012450400000000, -0.0045932000000000 ] - [ 0.0031999700000000, 0.0033737700000000, 0.0000016200000000 ] - [ -0.0032084000000000, 0.0004627400000000, 0.0035432800000000 ] - [ -0.0008190900000000, 0.0000865100000000, 0.0013697100000000 ] - [ 0.0019961600000000, -0.0002807400000000, -0.0001733100000000 ] - [ 0.0025552900000000, -0.0007677600000000, -0.0005316900000000 ] - [ -0.0008190900000000, -0.0000865100000000, 0.0013697100000000 ] - [ -0.0032084000000000, -0.0004627400000000, 0.0035432800000000 ] - [ 0.0025552900000000, 0.0007677600000000, -0.0005316900000000 ] - [ 0.0019961600000000, 0.0002807400000000, -0.0001733100000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001022800000000, -0.0001440900000000, 0.0010666400000000 ] - [ -0.0002166200000000, 0.0000439000000000, -0.0002036500000000 ] - [ 0.0022022000000000, 0.0004794100000000, -0.0007599600000000 ] - [ 0.0015576400000000, 0.0001498700000000, -0.0006730300000000 ] - [ -0.0002166200000000, -0.0000439000000000, -0.0002036500000000 ] - [ 0.0001022800000000, 0.0001440900000000, 0.0010666400000000 ] - [ 0.0015576400000000, -0.0001498700000000, -0.0006730300000000 ] - [ 0.0022022000000000, -0.0004794100000000, -0.0007599600000000 ] - [ -0.0033104200000000, -0.0013403800000000, 0.0004321900000000 ] - [ -0.0002951000000000, 0.0004017400000000, 0.0012390600000000 ] - [ 0.0002790400000000, -0.0001242500000000, -0.0000853100000000 ] - [ 0.0007442900000000, 0.0001221800000000, -0.0000032800000000 ] - [ -0.0002951000000000, -0.0004017400000000, 0.0012390600000000 ] - [ -0.0033104200000000, 0.0013403800000000, 0.0004321900000000 ] - [ 0.0007442900000000, -0.0001221800000000, -0.0000032800000000 ] - [ 0.0002790400000000, 0.0001242500000000, -0.0000853100000000 ] - [ 0.0003573700000000, -0.0000135900000000, -0.0001107900000000 ] - [ 0.0001509600000000, -0.0000552700000000, 0.0002776300000000 ] - [ 0.0007549000000000, 0.0015603700000000, 0.0015967300000000 ] - [ -0.0021413200000000, -0.0009161200000000, -0.0003711000000000 ] - [ 0.0001509600000000, 0.0000552700000000, 0.0002776300000000 ] - [ 0.0003573700000000, 0.0000135900000000, -0.0001107900000000 ] - [ -0.0021413200000000, 0.0009161200000000, -0.0003711000000000 ] - [ 0.0007549000000000, -0.0015603700000000, 0.0015967300000000 ] - [ -0.0032391700000000, -0.0012171200000000, 0.0005438200000000 ] - [ -0.0005485500000000, -0.0000367400000000, -0.0004806400000000 ] - [ 0.0022992300000000, -0.0001019300000000, 0.0003463200000000 ] - [ 0.0013280400000000, -0.0002147500000000, -0.0004681700000000 ] - [ -0.0005485500000000, 0.0000367400000000, -0.0004806400000000 ] - [ -0.0032391700000000, 0.0012171200000000, 0.0005438200000000 ] - [ 0.0019077200000000, -0.0007036500000000, 0.0005583000000000 ] - [ 0.0013280400000000, 0.0002147500000000, -0.0004681700000000 ] - [ 0.0004687500000000, 0.0004889300000000, 0.0006602700000000 ] - [ 0.0003801300000000, 0.0003865900000000, -0.0000030200000000 ] - [ -0.0023821800000000, -0.0009100700000000, -0.0007422800000000 ] - [ -0.0005942800000000, 0.0003557800000000, -0.0015569000000000 ] - [ 0.0003801300000000, -0.0003865900000000, -0.0000030200000000 ] - [ 0.0004687500000000, -0.0004889300000000, 0.0006602700000000 ] - [ -0.0005942800000000, -0.0003557800000000, -0.0015569000000000 ] - [ -0.0023821800000000, 0.0009100700000000, -0.0007422800000000 ] - [ 0.0018932100000000, 0.0000000000000000, 0.0003732300000000 ] - [ -0.0001977200000000, 0.0000000000000000, -0.0001735300000000 ] - [ -0.0001318000000000, 0.0000000000000000, 0.0004640300000000 ] - [ -0.0017421000000000, 0.0000000000000000, 0.0005720100000000 ] - [ 0.0004753700000000, 0.0000000000000000, -0.0002173300000000 ] - [ -0.0000090200000000, 0.0000000000000000, 0.0000063400000000 ] - [ 0.0001281000000000, 0.0000000000000000, 0.0002305800000000 ] - [ -0.0038611900000000, 0.0000000000000000, -0.0017714000000000 ] - [ 0.0001003300000000, 0.0000000000000000, -0.0001684300000000 ] - [ 0.0004182600000000, 0.0000000000000000, -0.0016352800000000 ] - [ 0.0002888500000000, 0.0000000000000000, 0.0002566900000000 ] - [ 0.0001957300000000, 0.0000000000000000, -0.0000295800000000 ] - [ 0.0005099400000000, 0.0000000000000000, -0.0003420200000000 ] - [ 0.0006661400000000, 0.0000000000000000, -0.0001942900000000 ] - [ -0.0001147700000000, 0.0000000000000000, 0.0014791600000000 ] - [ -0.0002697300000000, 0.0000000000000000, 0.0015045600000000 ] - [ -0.0006106300000000, 0.0000000000000000, -0.0002540900000000 ] - [ -0.0001245200000000, 0.0000000000000000, -0.0013859800000000 ] - [ 0.0002459900000000, 0.0000000000000000, 0.0001459200000000 ] - [ 0.0021255700000000, 0.0000000000000000, 0.0005195400000000 ] - [ 0.0010844300000000, 0.0003925800000000, -0.0007370000000000 ] - [ -0.0007032900000000, -0.0001286500000000, -0.0004464600000000 ] - [ 0.0022992300000000, 0.0001019300000000, 0.0003463200000000 ] - [ 0.0009407200000000, 0.0008758300000000, 0.0011981200000000 ] - [ -0.0007032900000000, 0.0001286500000000, -0.0004464600000000 ] - [ 0.0010844300000000, -0.0003925800000000, -0.0007370000000000 ] - [ 0.0009407200000000, -0.0008758300000000, 0.0011981200000000 ] - [ 0.0019077200000000, 0.0007036500000000, 0.0005583000000000 ] - [ 0.0260058900000000, 0.0000000000000000, 0.0003296400000000 ] - [ 0.0016227800000000, 0.0000000000000000, 0.0000034300000000 ] - [ -0.0007159100000000, 0.0000000000000000, -0.0000707200000000 ] - [ -0.0002810600000000, 0.0000000000000000, 0.0000263800000000 ] - [ 0.0001412300000000, 0.0000000000000000, -0.0009572600000000 ] - [ 0.0006962100000000, 0.0000000000000000, 0.0007337100000000 ] - [ -0.0014021500000000, 0.0000000000000000, 0.0006379100000000 ] - [ -0.0004247100000000, 0.0000000000000000, -0.0005559700000000 ] - [ -0.0034525000000000, 0.0006220000000000, -0.0009392200000000 ] - [ -0.0012591100000000, 0.0005199100000000, -0.0003554300000000 ] - [ 0.0015853200000000, 0.0013478300000000, 0.0056061700000000 ] - [ 0.0016738500000000, -0.0001265800000000, 0.0010119100000000 ] - [ -0.0012591100000000, -0.0005199100000000, -0.0003554300000000 ] - [ -0.0034525000000000, -0.0006220000000000, -0.0009392200000000 ] - [ 0.0016738500000000, 0.0001265800000000, 0.0010119100000000 ] - [ 0.0015853200000000, -0.0013478300000000, 0.0056061700000000 ] - [ -0.0024540000000000, 0.0051780600000000, -0.0019639000000000 ] - [ -0.0020190000000000, 0.0026873600000000, -0.0044418800000000 ] - [ -0.0008386000000000, 0.0000619500000000, 0.0007325300000000 ] - [ -0.0004379600000000, 0.0001574900000000, -0.0003169200000000 ] - [ -0.0020190000000000, -0.0026873600000000, -0.0044418800000000 ] - [ -0.0024540000000000, -0.0051780600000000, -0.0019639000000000 ] - [ -0.0004379600000000, -0.0001574900000000, -0.0003169200000000 ] - [ -0.0008386000000000, -0.0000619500000000, 0.0007325300000000 ] - [ -0.0006413300000000, -0.0001285000000000, -0.0005349900000000 ] - [ -0.0002998000000000, -0.0002280400000000, -0.0002153400000000 ] - [ -0.0032566100000000, 0.0039620100000000, -0.0003650100000000 ] - [ -0.0020185300000000, 0.0017898700000000, 0.0049616500000000 ] - [ -0.0002998000000000, 0.0002280400000000, -0.0002153400000000 ] - [ -0.0006413300000000, 0.0001285000000000, -0.0005349900000000 ] - [ -0.0020185300000000, -0.0017898700000000, 0.0049616500000000 ] - [ -0.0032566100000000, -0.0039620100000000, -0.0003650100000000 ] - [ 0.0019116000000000, 0.0006925600000000, -0.0037030600000000 ] - [ 0.0021205300000000, 0.0010666300000000, -0.0012255200000000 ] - [ -0.0032961800000000, -0.0008702500000000, 0.0003231200000000 ] - [ -0.0012586100000000, -0.0003856600000000, 0.0003847300000000 ] - [ 0.0021205300000000, -0.0010666300000000, -0.0012255200000000 ] - [ 0.0019116000000000, -0.0006925600000000, -0.0037030600000000 ] - [ -0.0012586100000000, 0.0003856600000000, 0.0003847300000000 ] - [ -0.0032961800000000, 0.0008702500000000, 0.0003231200000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004992500000000, -0.0005574100000000, -0.0002128200000000 ] - [ -0.0001951400000000, -0.0000066700000000, -0.0003831300000000 ] - [ -0.0010875000000000, -0.0003825300000000, -0.0001217200000000 ] - [ -0.0012333100000000, 0.0003628700000000, 0.0012094600000000 ] - [ -0.0000623800000000, 0.0001999800000000, -0.0003594000000000 ] - [ 0.0007513500000000, -0.0003531800000000, 0.0009515800000000 ] - [ 0.0009864900000000, 0.0001545300000000, -0.0004656700000000 ] - [ 0.0013464300000000, -0.0005837900000000, -0.0006235200000000 ] - [ 0.0011912700000000, 0.0030133500000000, 0.0010868500000000 ] - [ 0.0002384000000000, 0.0003301100000000, -0.0008548200000000 ] - [ -0.0005052400000000, -0.0001601600000000, 0.0000382400000000 ] - [ 0.0003500400000000, 0.0000702200000000, 0.0001668200000000 ] - [ 0.0005225300000000, 0.0003058600000000, 0.0007193900000000 ] - [ -0.0018241600000000, 0.0027784900000000, -0.0008095200000000 ] - [ 0.0004045900000000, 0.0001050600000000, -0.0000368400000000 ] - [ -0.0002576500000000, -0.0001296800000000, -0.0001796500000000 ] - [ 0.0000088600000000, 0.0000195300000000, -0.0005121400000000 ] - [ -0.0002278700000000, 0.0000865400000000, 0.0005450000000000 ] - [ -0.0020791500000000, -0.0011112800000000, -0.0009276300000000 ] - [ 0.0003821600000000, 0.0021390200000000, -0.0001963400000000 ] - [ -0.0000314900000000, 0.0000322000000000, 0.0002831000000000 ] - [ 0.0002469600000000, -0.0000278800000000, -0.0003081500000000 ] - [ -0.0005441700000000, 0.0020945500000000, -0.0006741600000000 ] - [ 0.0023499800000000, -0.0010466600000000, 0.0017697300000000 ] - [ -0.0002509800000000, -0.0004334300000000, -0.0009660500000000 ] - [ 0.0005644000000000, -0.0004260600000000, -0.0007165400000000 ] - [ 0.0021317800000000, -0.0003890100000000, -0.0000187700000000 ] - [ -0.0005590100000000, 0.0005072300000000, -0.0004948000000000 ] - [ 0.0005602400000000, 0.0003608500000000, -0.0003726000000000 ] - [ -0.0008888400000000, 0.0003498100000000, 0.0020428700000000 ] - [ 0.0007073300000000, -0.0004633000000000, 0.0004891500000000 ] - [ -0.0005797300000000, -0.0002795100000000, -0.0005897900000000 ] - [ -0.0002071500000000, 0.0003999500000000, -0.0000114900000000 ] - [ 0.0000118000000000, 0.0002737800000000, -0.0002151400000000 ] - [ 0.0001779700000000, 0.0009671100000000, 0.0001518700000000 ] - [ 0.0000743400000000, -0.0005778700000000, 0.0013343600000000 ] - [ 0.0000585900000000, -0.0003591100000000, -0.0001104800000000 ] - [ 0.0001353800000000, -0.0002320100000000, 0.0003311400000000 ] - [ -0.0000052500000000, 0.0000488800000000, -0.0010048400000000 ] - [ -0.0003147000000000, 0.0016652000000000, -0.0004148100000000 ] - [ 0.0009297000000000, -0.0004163700000000, 0.0002317100000000 ] - [ -0.0009302700000000, 0.0002848400000000, -0.0002323900000000 ] - [ 0.0009301300000000, -0.0013746100000000, -0.0002337200000000 ] - [ -0.0009290100000000, 0.0002495100000000, 0.0002308500000000 ] - [ 0.0001490400000000, -0.0003662200000000, -0.0000388400000000 ] - [ -0.0001516800000000, 0.0001738100000000, 0.0000437300000000 ] - [ 0.0001462100000000, -0.0036182200000000, 0.0000434300000000 ] - [ -0.0001511100000000, 0.0025077900000000, -0.0000412000000000 ] - [ 0.0000051200000000, -0.0030559100000000, -0.0000634500000000 ] - [ -0.0000004800000000, 0.0021466100000000, 0.0000619200000000 ] - [ 0.0000011300000000, -0.0004373500000000, 0.0000621800000000 ] - [ -0.0000008300000000, 0.0001974400000000, -0.0000644600000000 ] - [ -0.0001672900000000, -0.0006219100000000, -0.0001387300000000 ] - [ 0.0001676700000000, 0.0003859000000000, 0.0001368300000000 ] - [ -0.0001668200000000, -0.0039912300000000, 0.0001349700000000 ] - [ 0.0001682900000000, 0.0005302700000000, -0.0001413300000000 ] - [ -0.0003303000000000, -0.0005239000000000, 0.0000594500000000 ] - [ 0.0003384200000000, 0.0020294900000000, -0.0000664400000000 ] - [ -0.0003340900000000, -0.0003981900000000, -0.0000630700000000 ] - [ 0.0003358400000000, 0.0009893700000000, 0.0000639000000000 ] - [ -0.0001790400000000, -0.0005414000000000, 0.0011024600000000 ] - [ -0.0007428700000000, -0.0000165100000000, -0.0001752000000000 ] - [ -0.0009143000000000, -0.0001599800000000, -0.0005380400000000 ] - [ -0.0010456300000000, 0.0003169700000000, -0.0000544300000000 ] - [ -0.0004691500000000, 0.0002200000000000, -0.0003903600000000 ] - [ 0.0014165100000000, -0.0003192900000000, -0.0005490800000000 ] - [ -0.0001843100000000, 0.0000944500000000, 0.0006114500000000 ] - [ 0.0004253300000000, 0.0003243800000000, 0.0005941900000000 ] - [ -0.0003572000000000, -0.0278030700000000, -0.0001314400000000 ] - [ 0.0001519300000000, 0.0015651000000000, -0.0000314000000000 ] - [ -0.0001517600000000, -0.0001352200000000, -0.0000265300000000 ] - [ 0.0001526600000000, 0.0000866900000000, 0.0000268200000000 ] - [ -0.0003075100000000, -0.0003990100000000, -0.0006971300000000 ] - [ 0.0003070600000000, 0.0002735500000000, 0.0006979500000000 ] - [ -0.0003060100000000, -0.0002923300000000, 0.0006966800000000 ] - [ 0.0003079500000000, 0.0003387100000000, -0.0006980100000000 ] - [ -0.0013045000000000, -0.0010348200000000, -0.0005208000000000 ] - [ 0.0003192500000000, 0.0004842100000000, -0.0000497800000000 ] - [ -0.0022664400000000, -0.0012454700000000, 0.0045056700000000 ] - [ 0.0003722700000000, 0.0002292200000000, 0.0004676300000000 ] - [ 0.0006689100000000, 0.0003656000000000, 0.0003642400000000 ] - [ 0.0003222600000000, -0.0011588200000000, 0.0002040100000000 ] - [ 0.0006116300000000, 0.0003525100000000, -0.0007824500000000 ] - [ 0.0012672100000000, -0.0011110200000000, -0.0041947700000000 ] - [ -0.0054304100000000, 0.0076015500000000, -0.0003075900000000 ] - [ -0.0021626000000000, -0.0022233500000000, -0.0025360100000000 ] - [ -0.0004579100000000, 0.0004966700000000, 0.0005672100000000 ] - [ -0.0003008600000000, -0.0001323200000000, -0.0003923600000000 ] - [ 0.0017589100000000, -0.0019299800000000, 0.0032302900000000 ] - [ 0.0059040700000000, 0.0078808600000000, -0.0003897300000000 ] - [ -0.0001069000000000, -0.0003788600000000, -0.0002958500000000 ] - [ 0.0008660400000000, 0.0002474600000000, 0.0001294800000000 ] - [ -0.0006060700000000, 0.0002245200000000, 0.0000506900000000 ] - [ -0.0000544400000000, -0.0004711500000000, -0.0001091000000000 ] - [ -0.0040498000000000, 0.0049999800000000, 0.0003866800000000 ] - [ -0.0016810700000000, -0.0011605100000000, 0.0043200700000000 ] - [ 0.0001019700000000, 0.0000874400000000, -0.0002655200000000 ] - [ 0.0005638100000000, 0.0007826700000000, 0.0003280600000000 ] - [ 0.0017226900000000, -0.0017286000000000, -0.0039491200000000 ] - [ 0.0039722000000000, 0.0044407500000000, -0.0007529600000000 ] - [ -0.0014787100000000, 0.0046438600000000, -0.0038322800000000 ] - [ 0.0005714200000000, -0.0000680600000000, -0.0003680700000000 ] - [ -0.0011642200000000, 0.0001763000000000, 0.0005796700000000 ] - [ 0.0002311100000000, -0.0010664100000000, 0.0003828800000000 ] - [ 0.0007322600000000, -0.0011969200000000, 0.0005178700000000 ] - [ 0.0001784500000000, 0.0035211700000000, 0.0037086100000000 ] - [ 0.0010778800000000, 0.0000715600000000, -0.0005256500000000 ] - [ -0.0001396500000000, 0.0013103000000000, -0.0004330000000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010011800000000, -0.0002198300000000, -0.0003578600000000 ] - [ -0.0005317300000000, -0.0003005500000000, -0.0011797300000000 ] - [ 0.0003969100000000, 0.0001696800000000, 0.0005275400000000 ] - [ 0.0008412300000000, 0.0003092700000000, 0.0000910800000000 ] - [ -0.0005317300000000, 0.0003005500000000, -0.0011797300000000 ] - [ -0.0010011800000000, 0.0002198300000000, -0.0003578600000000 ] - [ 0.0008412300000000, -0.0003092700000000, 0.0000910800000000 ] - [ 0.0003969100000000, -0.0001696800000000, 0.0005275400000000 ] - [ 0.0004645600000000, 0.0024190100000000, 0.0041237600000000 ] - [ 0.0000050400000000, -0.0003860000000000, -0.0010288100000000 ] - [ -0.0001357700000000, 0.0000053000000000, -0.0000468900000000 ] - [ 0.0003732100000000, 0.0001199100000000, -0.0004789000000000 ] - [ 0.0000050400000000, 0.0003860000000000, -0.0010288100000000 ] - [ 0.0004645600000000, -0.0024190100000000, 0.0041237600000000 ] - [ 0.0003732100000000, -0.0001199100000000, -0.0004789000000000 ] - [ -0.0001357700000000, -0.0000053000000000, -0.0000468900000000 ] - [ -0.0000604100000000, 0.0002708700000000, -0.0012155600000000 ] - [ -0.0000658100000000, -0.0001947200000000, -0.0004442000000000 ] - [ -0.0011121900000000, -0.0016394300000000, 0.0025500100000000 ] - [ -0.0007881100000000, 0.0000587200000000, 0.0031858100000000 ] - [ -0.0000658100000000, 0.0001947200000000, -0.0004442000000000 ] - [ -0.0000604100000000, -0.0002708700000000, -0.0012155600000000 ] - [ -0.0007881100000000, -0.0000587200000000, 0.0031858100000000 ] - [ -0.0011121900000000, 0.0016394300000000, 0.0025500100000000 ] - [ -0.0004371400000000, -0.0017242200000000, -0.0007839700000000 ] - [ 0.0006455900000000, -0.0005245800000000, -0.0011885600000000 ] - [ 0.0005625200000000, -0.0001114400000000, 0.0008025900000000 ] - [ -0.0006177700000000, 0.0003699600000000, -0.0003138600000000 ] - [ 0.0006455900000000, 0.0005245800000000, -0.0011885600000000 ] - [ -0.0004371400000000, 0.0017242200000000, -0.0007839700000000 ] - [ 0.0004807700000000, -0.0004588400000000, 0.0004652800000000 ] - [ -0.0006177700000000, -0.0003699600000000, -0.0003138600000000 ] - [ -0.0003462900000000, 0.0003270100000000, 0.0003329100000000 ] - [ 0.0000192200000000, 0.0003874000000000, -0.0007682300000000 ] - [ -0.0000033200000000, -0.0000660100000000, 0.0027777500000000 ] - [ 0.0001228100000000, 0.0001666100000000, -0.0008179800000000 ] - [ 0.0000192200000000, -0.0003874000000000, -0.0007682300000000 ] - [ -0.0003462900000000, -0.0003270100000000, 0.0003329100000000 ] - [ 0.0001228100000000, -0.0001666100000000, -0.0008179800000000 ] - [ -0.0000033200000000, 0.0000660100000000, 0.0027777500000000 ] - [ 0.0010760600000000, 0.0000000000000000, 0.0004804400000000 ] - [ -0.0008324500000000, 0.0000000000000000, -0.0002459300000000 ] - [ 0.0006314500000000, 0.0000000000000000, -0.0004723000000000 ] - [ -0.0007276100000000, 0.0000000000000000, -0.0005837800000000 ] - [ 0.0004635800000000, 0.0000000000000000, -0.0003273600000000 ] - [ -0.0001060200000000, 0.0000000000000000, -0.0004460900000000 ] - [ -0.0000400100000000, 0.0000000000000000, 0.0018397700000000 ] - [ 0.0015971600000000, 0.0000000000000000, 0.0026978100000000 ] - [ 0.0002752100000000, 0.0000000000000000, 0.0011882800000000 ] - [ 0.0017855800000000, 0.0000000000000000, -0.0010652500000000 ] - [ -0.0003586000000000, 0.0000000000000000, -0.0001032100000000 ] - [ -0.0001446400000000, 0.0000000000000000, -0.0004429500000000 ] - [ 0.0000914200000000, 0.0000000000000000, 0.0001235000000000 ] - [ 0.0004687000000000, 0.0000000000000000, -0.0003990800000000 ] - [ -0.0008913200000000, 0.0000000000000000, 0.0001326900000000 ] - [ 0.0001736500000000, 0.0000000000000000, -0.0016007600000000 ] - [ -0.0002508200000000, 0.0000000000000000, -0.0004198400000000 ] - [ 0.0010897900000000, 0.0000000000000000, -0.0008190200000000 ] - [ -0.0004859100000000, 0.0000000000000000, -0.0001550800000000 ] - [ 0.0000679500000000, 0.0000000000000000, 0.0004607000000000 ] - [ 0.0018374000000000, 0.0005174100000000, -0.0004458000000000 ] - [ -0.0003244100000000, -0.0002690200000000, -0.0009262900000000 ] - [ 0.0005625200000000, 0.0001114400000000, 0.0008025900000000 ] - [ -0.0016687700000000, -0.0005377800000000, -0.0001067600000000 ] - [ -0.0003244100000000, 0.0002690200000000, -0.0009262900000000 ] - [ 0.0018374000000000, -0.0005174100000000, -0.0004458000000000 ] - [ -0.0016687700000000, 0.0005377800000000, -0.0001067600000000 ] - [ 0.0004807700000000, 0.0004588400000000, 0.0004652800000000 ] - [ -0.0003317800000000, 0.0000000000000000, -0.0194381100000000 ] - [ 0.0001215200000000, 0.0000000000000000, -0.0000750700000000 ] - [ -0.0001955400000000, 0.0000000000000000, 0.0001634800000000 ] - [ 0.0001502300000000, 0.0000000000000000, 0.0003308600000000 ] - [ -0.0000249100000000, 0.0000000000000000, 0.0005894100000000 ] - [ 0.0002521000000000, 0.0000000000000000, 0.0014930800000000 ] - [ -0.0000643300000000, 0.0000000000000000, 0.0001741900000000 ] - [ 0.0002310000000000, 0.0000000000000000, -0.0011063100000000 ] - [ -0.0001512200000000, -0.0001387400000000, -0.0007799500000000 ] - [ 0.0010066500000000, -0.0003101800000000, 0.0007120500000000 ] - [ -0.0040406100000000, 0.0026133600000000, 0.0034202200000000 ] - [ 0.0003129500000000, -0.0000762500000000, 0.0013360400000000 ] - [ 0.0010066500000000, 0.0003101800000000, 0.0007120500000000 ] - [ -0.0001512200000000, 0.0001387400000000, -0.0007799500000000 ] - [ 0.0003129500000000, 0.0000762500000000, 0.0013360400000000 ] - [ -0.0040406100000000, -0.0026133600000000, 0.0034202200000000 ] - [ 0.0011742400000000, 0.0007252000000000, -0.0068534800000000 ] - [ 0.0031628500000000, -0.0037790100000000, 0.0026044000000000 ] - [ -0.0009643200000000, 0.0000235700000000, 0.0010420300000000 ] - [ -0.0004074800000000, 0.0004325200000000, 0.0008766100000000 ] - [ 0.0031628500000000, 0.0037790100000000, 0.0026044000000000 ] - [ 0.0011742400000000, -0.0007252000000000, -0.0068534800000000 ] - [ -0.0004074800000000, -0.0004325200000000, 0.0008766100000000 ] - [ -0.0009643200000000, -0.0000235700000000, 0.0010420300000000 ] - [ 0.0012204800000000, -0.0002384600000000, 0.0008965600000000 ] - [ 0.0004033800000000, -0.0002587400000000, 0.0010577300000000 ] - [ -0.0005655600000000, 0.0015346800000000, -0.0054498000000000 ] - [ -0.0027652900000000, 0.0027869100000000, 0.0018560000000000 ] - [ 0.0004033800000000, 0.0002587400000000, 0.0010577300000000 ] - [ 0.0012204800000000, 0.0002384600000000, 0.0008965600000000 ] - [ -0.0027652900000000, -0.0027869100000000, 0.0018560000000000 ] - [ -0.0005655600000000, -0.0015346800000000, -0.0054498000000000 ] - [ 0.0011102600000000, -0.0014420500000000, 0.0011935600000000 ] - [ 0.0005909900000000, 0.0002204500000000, 0.0021256900000000 ] - [ -0.0009296600000000, -0.0006385500000000, -0.0003349700000000 ] - [ 0.0001752100000000, -0.0005568600000000, 0.0005569400000000 ] - [ 0.0005909900000000, -0.0002204500000000, 0.0021256900000000 ] - [ 0.0011102600000000, 0.0014420500000000, 0.0011935600000000 ] - [ 0.0001752100000000, 0.0005568600000000, 0.0005569400000000 ] - [ -0.0009296600000000, 0.0006385500000000, -0.0003349700000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012564600000000, 0.0000051300000000, 0.0010934600000000 ] - [ 0.0002840300000000, 0.0000858700000000, 0.0004477500000000 ] - [ -0.0001508900000000, 0.0000445200000000, -0.0012610800000000 ] - [ -0.0010929300000000, -0.0001006000000000, 0.0006346300000000 ] - [ 0.0002840300000000, -0.0000858700000000, 0.0004477500000000 ] - [ 0.0012564600000000, -0.0000051300000000, 0.0010934600000000 ] - [ -0.0010929300000000, 0.0001006000000000, 0.0006346300000000 ] - [ -0.0001508900000000, -0.0000445200000000, -0.0012610800000000 ] - [ -0.0011710000000000, -0.0022989500000000, -0.0039459700000000 ] - [ 0.0007532600000000, 0.0004156800000000, 0.0008981900000000 ] - [ -0.0006173500000000, -0.0000323900000000, -0.0000854900000000 ] - [ 0.0003813200000000, -0.0001492600000000, 0.0006159200000000 ] - [ 0.0007532600000000, -0.0004156800000000, 0.0008981900000000 ] - [ -0.0011710000000000, 0.0022989500000000, -0.0039459700000000 ] - [ 0.0003813200000000, 0.0001492600000000, 0.0006159200000000 ] - [ -0.0006173500000000, 0.0000323900000000, -0.0000854900000000 ] - [ 0.0003193600000000, -0.0002237300000000, 0.0003977000000000 ] - [ -0.0001953500000000, 0.0002400700000000, 0.0012550700000000 ] - [ 0.0013718700000000, 0.0015970800000000, -0.0017546100000000 ] - [ 0.0005749400000000, -0.0000649500000000, -0.0040363800000000 ] - [ -0.0001953500000000, -0.0002400700000000, 0.0012550700000000 ] - [ 0.0003193600000000, 0.0002237300000000, 0.0003977000000000 ] - [ 0.0005749400000000, 0.0000649500000000, -0.0040363800000000 ] - [ 0.0013718700000000, -0.0015970800000000, -0.0017546100000000 ] - [ -0.0007018900000000, 0.0009166300000000, 0.0018500700000000 ] - [ 0.0004933300000000, -0.0002654400000000, 0.0001172600000000 ] - [ 0.0006584200000000, -0.0001159600000000, -0.0013599800000000 ] - [ -0.0005090200000000, 0.0004175200000000, -0.0007583600000000 ] - [ 0.0004933300000000, 0.0002654400000000, 0.0001172600000000 ] - [ -0.0007018900000000, -0.0009166300000000, 0.0018500700000000 ] - [ 0.0006477200000000, -0.0003279800000000, 0.0006062000000000 ] - [ -0.0005090200000000, -0.0004175200000000, -0.0007583600000000 ] - [ 0.0002733600000000, 0.0003007600000000, -0.0000035000000000 ] - [ 0.0000499000000000, 0.0002329900000000, 0.0004514100000000 ] - [ -0.0001097400000000, -0.0005946300000000, -0.0030517900000000 ] - [ -0.0000548500000000, -0.0007943700000000, 0.0011274500000000 ] - [ 0.0000499000000000, -0.0002329900000000, 0.0004514100000000 ] - [ 0.0002733600000000, -0.0003007600000000, -0.0000035000000000 ] - [ -0.0000548500000000, 0.0007943700000000, 0.0011274500000000 ] - [ -0.0001097400000000, 0.0005946300000000, -0.0030517900000000 ] - [ 0.0007855000000000, 0.0000000000000000, -0.0000104400000000 ] - [ -0.0010326700000000, 0.0000000000000000, -0.0002266600000000 ] - [ 0.0012274300000000, 0.0000000000000000, 0.0000090500000000 ] - [ -0.0011302000000000, 0.0000000000000000, 0.0010513800000000 ] - [ -0.0001635000000000, 0.0000000000000000, 0.0002438800000000 ] - [ -0.0001943000000000, 0.0000000000000000, 0.0005326900000000 ] - [ 0.0003398100000000, 0.0000000000000000, -0.0017555500000000 ] - [ -0.0020500200000000, 0.0000000000000000, -0.0029050700000000 ] - [ -0.0002672100000000, 0.0000000000000000, -0.0013192200000000 ] - [ -0.0018100500000000, 0.0000000000000000, 0.0012019000000000 ] - [ 0.0003626000000000, 0.0000000000000000, 0.0002362700000000 ] - [ 0.0001355100000000, 0.0000000000000000, 0.0003158000000000 ] - [ -0.0004240400000000, 0.0000000000000000, -0.0003890300000000 ] - [ -0.0001371700000000, 0.0000000000000000, 0.0006690500000000 ] - [ 0.0005599000000000, 0.0000000000000000, 0.0001444300000000 ] - [ 0.0001607300000000, 0.0000000000000000, 0.0013332600000000 ] - [ -0.0004139400000000, 0.0000000000000000, 0.0005598800000000 ] - [ -0.0004182400000000, 0.0000000000000000, 0.0006793100000000 ] - [ -0.0001744700000000, 0.0000000000000000, 0.0000156700000000 ] - [ 0.0005946700000000, 0.0000000000000000, -0.0003231800000000 ] - [ -0.0006119900000000, -0.0007371000000000, 0.0010037100000000 ] - [ -0.0008990900000000, 0.0000457600000000, 0.0003725500000000 ] - [ 0.0006584200000000, 0.0001159600000000, -0.0013599800000000 ] - [ 0.0004532200000000, 0.0007629600000000, 0.0006610300000000 ] - [ -0.0008990900000000, -0.0000457600000000, 0.0003725500000000 ] - [ -0.0006119900000000, 0.0007371000000000, 0.0010037100000000 ] - [ 0.0004532200000000, -0.0007629600000000, 0.0006610300000000 ] - [ 0.0006477200000000, 0.0003279800000000, 0.0006062000000000 ] - [ 0.0001559700000000, 0.0000000000000000, 0.0195532800000000 ] - [ 0.0001787600000000, 0.0000000000000000, 0.0000271600000000 ] - [ -0.0001047400000000, 0.0000000000000000, -0.0002164800000000 ] - [ 0.0001501300000000, 0.0000000000000000, -0.0002787600000000 ] - [ -0.0005837800000000, 0.0000000000000000, -0.0019830200000000 ] - [ 0.0003581500000000, 0.0000000000000000, -0.0000949300000000 ] - [ -0.0005465800000000, 0.0000000000000000, 0.0012256000000000 ] - [ 0.0003789800000000, 0.0000000000000000, -0.0002897800000000 ] - [ -0.0008486000000000, 0.0002634600000000, 0.0004657900000000 ] - [ -0.0000113700000000, 0.0004349800000000, -0.0004028700000000 ] - [ 0.0030069700000000, -0.0027082000000000, -0.0031154000000000 ] - [ 0.0006851500000000, -0.0000502300000000, -0.0016440100000000 ] - [ -0.0000113700000000, -0.0004349800000000, -0.0004028700000000 ] - [ -0.0008486000000000, -0.0002634600000000, 0.0004657900000000 ] - [ 0.0006851500000000, 0.0000502300000000, -0.0016440100000000 ] - [ 0.0030069700000000, 0.0027082000000000, -0.0031154000000000 ] - [ -0.0007848800000000, -0.0009558900000000, 0.0061633300000000 ] - [ -0.0036026000000000, 0.0035450800000000, -0.0019098300000000 ] - [ 0.0013694900000000, 0.0002257600000000, -0.0003536300000000 ] - [ 0.0000024900000000, -0.0001830200000000, -0.0015693200000000 ] - [ -0.0036026000000000, -0.0035450800000000, -0.0019098300000000 ] - [ -0.0007848800000000, 0.0009558900000000, 0.0061633300000000 ] - [ 0.0000024900000000, 0.0001830200000000, -0.0015693200000000 ] - [ 0.0013694900000000, -0.0002257600000000, -0.0003536300000000 ] - [ -0.0012671800000000, -0.0003206100000000, -0.0005260000000000 ] - [ -0.0003585500000000, -0.0003004700000000, -0.0014327900000000 ] - [ 0.0005319800000000, -0.0009845600000000, 0.0050826700000000 ] - [ 0.0028282100000000, -0.0022542400000000, -0.0014650600000000 ] - [ -0.0003585500000000, 0.0003004700000000, -0.0014327900000000 ] - [ -0.0012671800000000, 0.0003206100000000, -0.0005260000000000 ] - [ 0.0028282100000000, 0.0022542400000000, -0.0014650600000000 ] - [ 0.0005319800000000, 0.0009845600000000, 0.0050826700000000 ] - [ -0.0023888600000000, 0.0025765200000000, -0.0013618400000000 ] - [ 0.0007078400000000, 0.0009328800000000, -0.0019874100000000 ] - [ -0.0003688600000000, -0.0005156300000000, 0.0004773800000000 ] - [ 0.0011270400000000, -0.0005980400000000, -0.0006994700000000 ] - [ 0.0007078400000000, -0.0009328800000000, -0.0019874100000000 ] - [ -0.0023888600000000, -0.0025765200000000, -0.0013618400000000 ] - [ 0.0011270400000000, 0.0005980400000000, -0.0006994700000000 ] - [ -0.0003688600000000, 0.0005156300000000, 0.0004773800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027593700000000, -0.0008218100000000, 0.0014401800000000 ] - [ -0.0012621800000000, -0.0005582600000000, 0.0001257200000000 ] - [ -0.0005381100000000, 0.0000639800000000, -0.0003668600000000 ] - [ 0.0000949500000000, -0.0000493300000000, -0.0000062700000000 ] - [ -0.0012621800000000, 0.0005582600000000, 0.0001257200000000 ] - [ 0.0027593700000000, 0.0008218100000000, 0.0014401800000000 ] - [ 0.0000949500000000, 0.0000493300000000, -0.0000062700000000 ] - [ -0.0005381100000000, -0.0000639800000000, -0.0003668600000000 ] - [ 0.0007509500000000, 0.0001965600000000, -0.0003955800000000 ] - [ 0.0003123100000000, -0.0003247800000000, 0.0004109700000000 ] - [ -0.0010504300000000, 0.0000572400000000, -0.0002885200000000 ] - [ -0.0003453100000000, -0.0003254900000000, -0.0009275500000000 ] - [ 0.0003123100000000, 0.0003247800000000, 0.0004109700000000 ] - [ 0.0007509500000000, -0.0001965600000000, -0.0003955800000000 ] - [ -0.0003453100000000, 0.0003254900000000, -0.0009275500000000 ] - [ -0.0010504300000000, -0.0000572400000000, -0.0002885200000000 ] - [ -0.0004403800000000, -0.0007589900000000, -0.0000927100000000 ] - [ -0.0008347100000000, 0.0000229900000000, 0.0004045400000000 ] - [ 0.0000726400000000, -0.0000800500000000, 0.0002558200000000 ] - [ 0.0001541800000000, -0.0000417300000000, -0.0007053000000000 ] - [ -0.0008347100000000, -0.0000229900000000, 0.0004045400000000 ] - [ -0.0004403800000000, 0.0007589900000000, -0.0000927100000000 ] - [ 0.0001541800000000, 0.0000417300000000, -0.0007053000000000 ] - [ 0.0000726400000000, 0.0000800500000000, 0.0002558200000000 ] - [ 0.0031728000000000, -0.0008910000000000, 0.0014510200000000 ] - [ 0.0027030800000000, -0.0018391800000000, 0.0002463600000000 ] - [ 0.0009613000000000, 0.0000362200000000, 0.0000066000000000 ] - [ -0.0013298700000000, 0.0006504000000000, -0.0004039900000000 ] - [ 0.0027030800000000, 0.0018391800000000, 0.0002463600000000 ] - [ 0.0031728000000000, 0.0008910000000000, 0.0014510200000000 ] - [ -0.0002483800000000, -0.0001207300000000, 0.0003478800000000 ] - [ -0.0013298700000000, -0.0006504000000000, -0.0004039900000000 ] - [ -0.0007421300000000, 0.0001839700000000, 0.0013664200000000 ] - [ -0.0006636100000000, 0.0000418200000000, 0.0002357400000000 ] - [ -0.0004628800000000, -0.0008613400000000, -0.0013819200000000 ] - [ 0.0007982900000000, -0.0004705300000000, -0.0003849500000000 ] - [ -0.0006636100000000, -0.0000418200000000, 0.0002357400000000 ] - [ -0.0007421300000000, -0.0001839700000000, 0.0013664200000000 ] - [ 0.0007982900000000, 0.0004705300000000, -0.0003849500000000 ] - [ -0.0004628800000000, 0.0008613400000000, -0.0013819200000000 ] - [ 0.0004355400000000, 0.0000000000000000, 0.0001211700000000 ] - [ -0.0015603000000000, 0.0000000000000000, -0.0006640400000000 ] - [ 0.0023963800000000, 0.0000000000000000, -0.0003926900000000 ] - [ 0.0023003700000000, 0.0000000000000000, -0.0029385500000000 ] - [ -0.0004290100000000, 0.0000000000000000, 0.0000145900000000 ] - [ -0.0027192600000000, 0.0000000000000000, -0.0018773600000000 ] - [ 0.0003984100000000, 0.0000000000000000, 0.0000961000000000 ] - [ -0.0002142200000000, 0.0000000000000000, 0.0001925300000000 ] - [ -0.0001385600000000, 0.0000000000000000, -0.0002063900000000 ] - [ 0.0003650900000000, 0.0000000000000000, -0.0001148000000000 ] - [ -0.0002540200000000, 0.0000000000000000, 0.0005097800000000 ] - [ -0.0006354400000000, 0.0000000000000000, 0.0000046600000000 ] - [ -0.0006257300000000, 0.0000000000000000, -0.0003762300000000 ] - [ -0.0003540600000000, 0.0000000000000000, -0.0012660700000000 ] - [ 0.0007102600000000, 0.0000000000000000, 0.0007741200000000 ] - [ -0.0008608300000000, 0.0000000000000000, 0.0009382200000000 ] - [ 0.0009117100000000, 0.0000000000000000, -0.0002752700000000 ] - [ -0.0010945900000000, 0.0000000000000000, -0.0016185900000000 ] - [ -0.0006520900000000, 0.0000000000000000, -0.0000172300000000 ] - [ 0.0001239000000000, 0.0000000000000000, 0.0004735700000000 ] - [ -0.0006311300000000, -0.0007277100000000, 0.0003144000000000 ] - [ 0.0021191800000000, -0.0004255000000000, -0.0004416400000000 ] - [ 0.0009613000000000, -0.0000362200000000, 0.0000066000000000 ] - [ -0.0012114900000000, -0.0000771500000000, 0.0002761400000000 ] - [ 0.0021191800000000, 0.0004255000000000, -0.0004416400000000 ] - [ -0.0006311300000000, 0.0007277100000000, 0.0003144000000000 ] - [ -0.0012114900000000, 0.0000771500000000, 0.0002761400000000 ] - [ -0.0002483800000000, 0.0001207300000000, 0.0003478800000000 ] - [ -0.0005967100000000, 0.0000000000000000, 0.0003063700000000 ] - [ -0.0002388700000000, 0.0000000000000000, -0.0000789400000000 ] - [ 0.0009460500000000, 0.0000000000000000, -0.0002680700000000 ] - [ 0.0008806200000000, 0.0000000000000000, 0.0001001500000000 ] - [ -0.0185760300000000, 0.0000000000000000, -0.0042243600000000 ] - [ 0.0003035900000000, 0.0000000000000000, 0.0005366400000000 ] - [ 0.0000230400000000, 0.0000000000000000, 0.0007401000000000 ] - [ 0.0004449900000000, 0.0000000000000000, -0.0006361700000000 ] - [ 0.0001970200000000, -0.0002345600000000, -0.0016516400000000 ] - [ 0.0016326800000000, -0.0000567900000000, -0.0001054500000000 ] - [ 0.0021249700000000, -0.0030339900000000, 0.0032208900000000 ] - [ -0.0045559600000000, -0.0015435600000000, 0.0009706200000000 ] - [ 0.0016326800000000, 0.0000567900000000, -0.0001054500000000 ] - [ 0.0001970200000000, 0.0002345600000000, -0.0016516400000000 ] - [ -0.0045559600000000, 0.0015435600000000, 0.0009706200000000 ] - [ 0.0021249700000000, 0.0030339900000000, 0.0032208900000000 ] - [ -0.0004931800000000, 0.0000529000000000, -0.0003939300000000 ] - [ 0.0003076800000000, -0.0003595000000000, -0.0002094500000000 ] - [ 0.0018873500000000, -0.0000161000000000, 0.0004546600000000 ] - [ 0.0032850300000000, -0.0031642000000000, 0.0030669600000000 ] - [ 0.0003076800000000, 0.0003595000000000, -0.0002094500000000 ] - [ -0.0004931800000000, -0.0000529000000000, -0.0003939300000000 ] - [ 0.0032850300000000, 0.0031642000000000, 0.0030669600000000 ] - [ 0.0018873500000000, 0.0000161000000000, 0.0004546600000000 ] - [ 0.0012108500000000, -0.0019851000000000, -0.0013728800000000 ] - [ 0.0019284700000000, -0.0004623400000000, -0.0004731600000000 ] - [ 0.0006685900000000, -0.0002043400000000, 0.0004577900000000 ] - [ -0.0005719800000000, 0.0003211800000000, 0.0007956900000000 ] - [ 0.0019284700000000, 0.0004623400000000, -0.0004731600000000 ] - [ 0.0012108500000000, 0.0019851000000000, -0.0013728800000000 ] - [ -0.0005719800000000, -0.0003211800000000, 0.0007956900000000 ] - [ 0.0006685900000000, 0.0002043400000000, 0.0004577900000000 ] - [ -0.0065808100000000, 0.0018540200000000, -0.0000955400000000 ] - [ 0.0019847200000000, -0.0021676800000000, -0.0027516800000000 ] - [ 0.0005472600000000, -0.0003424000000000, 0.0003067000000000 ] - [ 0.0016437600000000, -0.0010997000000000, 0.0013673000000000 ] - [ 0.0019847200000000, 0.0021676800000000, -0.0027516800000000 ] - [ -0.0065808100000000, -0.0018540200000000, -0.0000955400000000 ] - [ 0.0016437600000000, 0.0010997000000000, 0.0013673000000000 ] - [ 0.0005472600000000, 0.0003424000000000, 0.0003067000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024885000000000, 0.0006337700000000, -0.0007206500000000 ] - [ 0.0010121000000000, 0.0003469500000000, -0.0008644000000000 ] - [ 0.0007902800000000, 0.0001504500000000, -0.0003678900000000 ] - [ -0.0003393400000000, 0.0002627500000000, 0.0007368000000000 ] - [ 0.0010121000000000, -0.0003469500000000, -0.0008644000000000 ] - [ -0.0024885000000000, -0.0006337700000000, -0.0007206500000000 ] - [ -0.0003393400000000, -0.0002627500000000, 0.0007368000000000 ] - [ 0.0007902800000000, -0.0001504500000000, -0.0003678900000000 ] - [ -0.0015046600000000, -0.0001663400000000, 0.0005320200000000 ] - [ 0.0004359300000000, 0.0003548600000000, -0.0005406500000000 ] - [ 0.0003018400000000, -0.0000860100000000, 0.0001656900000000 ] - [ 0.0011000300000000, 0.0002924900000000, 0.0010549700000000 ] - [ 0.0004359300000000, -0.0003548600000000, -0.0005406500000000 ] - [ -0.0015046600000000, 0.0001663400000000, 0.0005320200000000 ] - [ 0.0011000300000000, -0.0002924900000000, 0.0010549700000000 ] - [ 0.0003018400000000, 0.0000860100000000, 0.0001656900000000 ] - [ 0.0007010300000000, 0.0007913200000000, -0.0007144800000000 ] - [ 0.0005772500000000, 0.0000183400000000, 0.0004037700000000 ] - [ 0.0001862300000000, 0.0000392300000000, 0.0005520400000000 ] - [ -0.0004127800000000, -0.0000025800000000, -0.0001077800000000 ] - [ 0.0005772500000000, -0.0000183400000000, 0.0004037700000000 ] - [ 0.0007010300000000, -0.0007913200000000, -0.0007144800000000 ] - [ -0.0004127800000000, 0.0000025800000000, -0.0001077800000000 ] - [ 0.0001862300000000, -0.0000392300000000, 0.0005520400000000 ] - [ -0.0043425800000000, 0.0001691700000000, -0.0004441700000000 ] - [ -0.0015695100000000, 0.0010481100000000, -0.0013138900000000 ] - [ 0.0002602000000000, -0.0002626700000000, -0.0005629800000000 ] - [ 0.0001989200000000, 0.0001395600000000, -0.0006690600000000 ] - [ -0.0015695100000000, -0.0010481100000000, -0.0013138900000000 ] - [ -0.0043425800000000, -0.0001691700000000, -0.0004441700000000 ] - [ 0.0013775300000000, -0.0006671400000000, 0.0007240800000000 ] - [ 0.0001989200000000, -0.0001395600000000, -0.0006690600000000 ] - [ 0.0006738500000000, 0.0004349400000000, -0.0010409600000000 ] - [ 0.0007354900000000, 0.0005822300000000, -0.0005582800000000 ] - [ 0.0003896700000000, 0.0002409900000000, 0.0010655900000000 ] - [ -0.0007293300000000, -0.0001516800000000, 0.0006938300000000 ] - [ 0.0007354900000000, -0.0005822300000000, -0.0005582800000000 ] - [ 0.0006738500000000, -0.0004349400000000, -0.0010409600000000 ] - [ -0.0007293300000000, 0.0001516800000000, 0.0006938300000000 ] - [ 0.0003896700000000, -0.0002409900000000, 0.0010655900000000 ] - [ 0.0014209900000000, 0.0000000000000000, 0.0003443500000000 ] - [ -0.0002997400000000, 0.0000000000000000, 0.0001934800000000 ] - [ -0.0005309400000000, 0.0000000000000000, -0.0000769200000000 ] - [ -0.0042243600000000, 0.0000000000000000, 0.0035587200000000 ] - [ 0.0007303200000000, 0.0000000000000000, -0.0001042200000000 ] - [ 0.0024068500000000, 0.0000000000000000, 0.0019513000000000 ] - [ -0.0000972300000000, 0.0000000000000000, -0.0000129700000000 ] - [ -0.0000870200000000, 0.0000000000000000, -0.0002815000000000 ] - [ 0.0001479800000000, 0.0000000000000000, 0.0000786500000000 ] - [ -0.0003726500000000, 0.0000000000000000, 0.0002446400000000 ] - [ 0.0002701700000000, 0.0000000000000000, -0.0003800400000000 ] - [ 0.0006267000000000, 0.0000000000000000, -0.0001341900000000 ] - [ 0.0002946100000000, 0.0000000000000000, 0.0001096500000000 ] - [ 0.0006895400000000, 0.0000000000000000, 0.0015286100000000 ] - [ -0.0010450300000000, 0.0000000000000000, -0.0005067300000000 ] - [ 0.0011838900000000, 0.0000000000000000, -0.0012045800000000 ] - [ -0.0015733900000000, 0.0000000000000000, 0.0004158400000000 ] - [ 0.0017630900000000, 0.0000000000000000, 0.0014986300000000 ] - [ -0.0000087000000000, 0.0000000000000000, -0.0001224700000000 ] - [ 0.0005375100000000, 0.0000000000000000, -0.0003345100000000 ] - [ 0.0018361100000000, 0.0005005600000000, 0.0002479800000000 ] - [ -0.0032988900000000, 0.0002385200000000, -0.0000683300000000 ] - [ 0.0002602000000000, 0.0002626700000000, -0.0005629800000000 ] - [ -0.0000002100000000, 0.0003053800000000, 0.0002821500000000 ] - [ -0.0032988900000000, -0.0002385200000000, -0.0000683300000000 ] - [ 0.0018361100000000, -0.0005005600000000, 0.0002479800000000 ] - [ -0.0000002100000000, -0.0003053800000000, 0.0002821500000000 ] - [ 0.0013775300000000, 0.0006671400000000, 0.0007240800000000 ] - [ 0.0002983600000000, 0.0000000000000000, -0.0002525100000000 ] - [ 0.0005405200000000, 0.0000000000000000, 0.0000270400000000 ] - [ -0.0012429300000000, 0.0000000000000000, 0.0002137600000000 ] - [ -0.0005793600000000, 0.0000000000000000, -0.0000472000000000 ] - [ 0.0179941700000000, 0.0000000000000000, 0.0026968700000000 ] - [ 0.0003120600000000, 0.0000000000000000, 0.0008613900000000 ] - [ -0.0006338700000000, 0.0000000000000000, 0.0006580600000000 ] - [ 0.0001663700000000, 0.0000000000000000, -0.0007606600000000 ] - [ -0.0011894800000000, 0.0003563300000000, 0.0013377000000000 ] - [ -0.0006385100000000, 0.0001814700000000, 0.0004161500000000 ] - [ -0.0031049800000000, 0.0029429700000000, -0.0029422900000000 ] - [ 0.0055439900000000, 0.0014294200000000, -0.0012866900000000 ] - [ -0.0006385100000000, -0.0001814700000000, 0.0004161500000000 ] - [ -0.0011894800000000, -0.0003563300000000, 0.0013377000000000 ] - [ 0.0055439900000000, -0.0014294200000000, -0.0012866900000000 ] - [ -0.0031049800000000, -0.0029429700000000, -0.0029422900000000 ] - [ 0.0008980000000000, -0.0003013200000000, -0.0002942200000000 ] - [ -0.0007139200000000, 0.0001126400000000, 0.0008997900000000 ] - [ -0.0014798300000000, 0.0002638400000000, 0.0002330600000000 ] - [ -0.0036817800000000, 0.0033711300000000, -0.0037200100000000 ] - [ -0.0007139200000000, -0.0001126400000000, 0.0008997900000000 ] - [ 0.0008980000000000, 0.0003013200000000, -0.0002942200000000 ] - [ -0.0036817800000000, -0.0033711300000000, -0.0037200100000000 ] - [ -0.0014798300000000, -0.0002638400000000, 0.0002330600000000 ] - [ -0.0012743800000000, 0.0014056500000000, 0.0017357800000000 ] - [ -0.0018818400000000, -0.0000951200000000, 0.0001007600000000 ] - [ -0.0007146900000000, 0.0007639400000000, -0.0008334900000000 ] - [ 0.0006158700000000, 0.0002381700000000, -0.0004204200000000 ] - [ -0.0018818400000000, 0.0000951200000000, 0.0001007600000000 ] - [ -0.0012743800000000, -0.0014056500000000, 0.0017357800000000 ] - [ 0.0006158700000000, -0.0002381700000000, -0.0004204200000000 ] - [ -0.0007146900000000, -0.0007639400000000, -0.0008334900000000 ] - [ 0.0052711100000000, -0.0006922400000000, -0.0000320900000000 ] - [ -0.0006775300000000, 0.0033220700000000, 0.0029199400000000 ] - [ -0.0018573000000000, -0.0008054400000000, -0.0001719100000000 ] - [ -0.0003493600000000, -0.0000584300000000, -0.0015087000000000 ] - [ -0.0006775300000000, -0.0033220700000000, 0.0029199400000000 ] - [ 0.0052711100000000, 0.0006922400000000, -0.0000320900000000 ] - [ -0.0003493600000000, 0.0000584300000000, -0.0015087000000000 ] - [ -0.0018573000000000, 0.0008054400000000, -0.0001719100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007605000000000, -0.0006318800000000, 0.0012551200000000 ] - [ -0.0007542500000000, 0.0001160300000000, -0.0001379100000000 ] - [ -0.0000419800000000, -0.0000226100000000, -0.0003664700000000 ] - [ -0.0003179200000000, 0.0002762800000000, 0.0003287800000000 ] - [ 0.0004860000000000, 0.0003361900000000, -0.0005770000000000 ] - [ 0.0010694200000000, -0.0005181700000000, -0.0005853900000000 ] - [ 0.0000485700000000, 0.0000628600000000, 0.0003835300000000 ] - [ 0.0003056500000000, -0.0002365100000000, -0.0003456800000000 ] - [ -0.0007978000000000, -0.0005681900000000, 0.0013921800000000 ] - [ 0.0000471200000000, 0.0002317100000000, 0.0004150300000000 ] - [ -0.0004443200000000, -0.0000884600000000, -0.0001519000000000 ] - [ -0.0003431500000000, 0.0002305300000000, -0.0005079200000000 ] - [ 0.0007051400000000, 0.0002182500000000, -0.0005529500000000 ] - [ 0.0000490500000000, -0.0005887300000000, -0.0012492900000000 ] - [ 0.0010946500000000, 0.0002475000000000, 0.0006456400000000 ] - [ -0.0003063600000000, -0.0000674500000000, 0.0000132700000000 ] - [ -0.0010170500000000, -0.0001794200000000, -0.0004769100000000 ] - [ -0.0002808500000000, 0.0000700700000000, 0.0004521300000000 ] - [ 0.0000966800000000, -0.0000933500000000, 0.0003768700000000 ] - [ -0.0002028200000000, 0.0000792700000000, -0.0002268800000000 ] - [ 0.0000081800000000, 0.0000185000000000, 0.0003619800000000 ] - [ 0.0012825600000000, -0.0002371600000000, -0.0003482900000000 ] - [ -0.0000676400000000, 0.0001308300000000, -0.0005886000000000 ] - [ 0.0001764700000000, -0.0000379800000000, 0.0004424200000000 ] - [ -0.0015063300000000, 0.0024036100000000, -0.0008719500000000 ] - [ -0.0004504900000000, -0.0012283100000000, 0.0016728000000000 ] - [ 0.0007065900000000, -0.0002193700000000, -0.0004649600000000 ] - [ -0.0004319600000000, 0.0003990500000000, -0.0006839300000000 ] - [ 0.0015847300000000, -0.0004268600000000, -0.0027466400000000 ] - [ 0.0002963700000000, 0.0030874300000000, 0.0018104700000000 ] - [ 0.0006801400000000, -0.0004459300000000, 0.0006528300000000 ] - [ -0.0006937400000000, -0.0003924500000000, -0.0003712900000000 ] - [ -0.0010042400000000, 0.0006678000000000, 0.0010575800000000 ] - [ -0.0000490500000000, 0.0002381900000000, -0.0000424400000000 ] - [ -0.0008105200000000, -0.0004062200000000, -0.0011805200000000 ] - [ -0.0001196100000000, -0.0004552200000000, -0.0008769700000000 ] - [ 0.0001287300000000, -0.0003833500000000, -0.0002725700000000 ] - [ 0.0009161600000000, 0.0000380800000000, -0.0007352200000000 ] - [ 0.0001994400000000, 0.0001677300000000, 0.0011925400000000 ] - [ 0.0007288000000000, 0.0002178400000000, 0.0008669000000000 ] - [ 0.0009286700000000, -0.0001732700000000, 0.0002359100000000 ] - [ -0.0009302300000000, 0.0001487300000000, -0.0002353800000000 ] - [ 0.0009320200000000, -0.0030602700000000, -0.0002304700000000 ] - [ -0.0009258300000000, 0.0023564000000000, 0.0002299900000000 ] - [ 0.0001478700000000, -0.0004406600000000, -0.0000450800000000 ] - [ -0.0001418700000000, 0.0019328000000000, 0.0000442900000000 ] - [ 0.0001469500000000, -0.0005179500000000, 0.0000438500000000 ] - [ -0.0001468100000000, 0.0002830200000000, -0.0000405400000000 ] - [ -0.0000018700000000, -0.0005138000000000, -0.0000697600000000 ] - [ 0.0000044300000000, 0.0006712700000000, 0.0000741300000000 ] - [ -0.0000054300000000, -0.0025399300000000, 0.0000722400000000 ] - [ 0.0000007700000000, 0.0004114900000000, -0.0000700600000000 ] - [ -0.0001671100000000, -0.0003409900000000, -0.0001336600000000 ] - [ 0.0001662000000000, 0.0010688800000000, 0.0001338200000000 ] - [ -0.0001661400000000, -0.0023636000000000, 0.0001344200000000 ] - [ 0.0001586300000000, 0.0003317600000000, -0.0001270300000000 ] - [ -0.0003256200000000, -0.0028348700000000, 0.0000767000000000 ] - [ 0.0003254000000000, 0.0020617600000000, -0.0000835600000000 ] - [ -0.0003258200000000, -0.0002035800000000, -0.0000798400000000 ] - [ 0.0003251700000000, 0.0005326700000000, 0.0000800500000000 ] - [ -0.0005949800000000, -0.0004188900000000, 0.0003956900000000 ] - [ -0.0008836800000000, 0.0012705200000000, 0.0001463300000000 ] - [ 0.0004989300000000, -0.0000094300000000, -0.0000740800000000 ] - [ -0.0006735300000000, 0.0001425100000000, 0.0003015200000000 ] - [ -0.0002732800000000, 0.0014220900000000, -0.0006224900000000 ] - [ 0.0018014900000000, -0.0002118000000000, 0.0001455300000000 ] - [ -0.0005353300000000, -0.0000647500000000, 0.0002402300000000 ] - [ 0.0004438700000000, 0.0003451800000000, 0.0004027500000000 ] - [ -0.0001519900000000, -0.0003992600000000, 0.0000262700000000 ] - [ 0.0001512200000000, 0.0002737300000000, -0.0000260400000000 ] - [ -0.0001512800000000, -0.0002921100000000, -0.0000252300000000 ] - [ 0.0001520000000000, 0.0003387400000000, 0.0000270800000000 ] - [ -0.0003328800000000, -0.0194383400000000, -0.0005706200000000 ] - [ 0.0003012200000000, 0.0015024500000000, 0.0006992500000000 ] - [ -0.0003055900000000, -0.0000969200000000, 0.0006977100000000 ] - [ 0.0003061200000000, 0.0001261300000000, -0.0006985200000000 ] - [ -0.0006772300000000, -0.0003646400000000, 0.0007289100000000 ] - [ 0.0005817600000000, 0.0002387900000000, 0.0002568800000000 ] - [ -0.0047386200000000, -0.0013226100000000, -0.0012536300000000 ] - [ -0.0002025000000000, 0.0045278400000000, -0.0040446100000000 ] - [ 0.0004210200000000, 0.0001133800000000, 0.0000479100000000 ] - [ -0.0003172100000000, -0.0004917700000000, -0.0010420600000000 ] - [ 0.0012226800000000, 0.0046544600000000, 0.0037744600000000 ] - [ 0.0037346000000000, -0.0011868900000000, 0.0015560900000000 ] - [ -0.0001577800000000, 0.0007631000000000, 0.0001483600000000 ] - [ -0.0003627600000000, -0.0005128400000000, 0.0004640900000000 ] - [ -0.0003996200000000, 0.0004847000000000, 0.0004014900000000 ] - [ -0.0044614900000000, -0.0014468200000000, -0.0012589700000000 ] - [ -0.0000394900000000, -0.0002631400000000, 0.0002293200000000 ] - [ 0.0005636600000000, 0.0010081100000000, -0.0008511200000000 ] - [ 0.0040544200000000, -0.0017139600000000, 0.0005707200000000 ] - [ 0.0008017100000000, 0.0002412400000000, 0.0002991500000000 ] - [ -0.0045273100000000, 0.0021553300000000, 0.0013632500000000 ] - [ -0.0004969000000000, -0.0006174400000000, -0.0000285800000000 ] - [ -0.0002789400000000, 0.0009764600000000, -0.0005148300000000 ] - [ -0.0002189500000000, -0.0005018100000000, -0.0002762600000000 ] - [ 0.0005445300000000, -0.0000590700000000, -0.0003474200000000 ] - [ 0.0045070400000000, 0.0027111700000000, -0.0009891600000000 ] - [ 0.0002605600000000, -0.0010617500000000, 0.0006504700000000 ] - [ 0.0002401000000000, 0.0004207200000000, 0.0001363500000000 ] - [ 0.0000546200000000, 0.0067748800000000, 0.0048683400000000 ] - [ -0.0011868000000000, -0.0014282500000000, 0.0020482000000000 ] - [ -0.0006127400000000, -0.0002186600000000, 0.0000652900000000 ] - [ 0.0005217500000000, -0.0011888900000000, -0.0004680000000000 ] - [ 0.0024802300000000, -0.0025434200000000, -0.0019021700000000 ] - [ -0.0013596400000000, 0.0056343200000000, -0.0050623300000000 ] - [ 0.0007645400000000, -0.0000298500000000, 0.0003154500000000 ] - [ -0.0006768200000000, 0.0009375100000000, 0.0000806000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0018407200000000, 0.0007345100000000, 0.0019124800000000 ] - [ 0.0016678500000000, 0.0004310800000000, 0.0004005700000000 ] - [ -0.0000018200000000, 0.0000964500000000, -0.0007722800000000 ] - [ -0.0001703900000000, -0.0000468400000000, -0.0003334400000000 ] - [ 0.0016678500000000, -0.0004310800000000, 0.0004005700000000 ] - [ 0.0018407200000000, -0.0007345100000000, 0.0019124800000000 ] - [ -0.0001703900000000, 0.0000468400000000, -0.0003334400000000 ] - [ -0.0000018200000000, -0.0000964500000000, -0.0007722800000000 ] - [ 0.0002281400000000, 0.0005056300000000, -0.0019341800000000 ] - [ 0.0010758000000000, 0.0004319700000000, -0.0014083500000000 ] - [ -0.0004902000000000, 0.0000157800000000, 0.0001803600000000 ] - [ -0.0005062200000000, -0.0002239100000000, -0.0000109400000000 ] - [ 0.0010758000000000, -0.0004319700000000, -0.0014083500000000 ] - [ 0.0002281400000000, -0.0005056300000000, -0.0019341800000000 ] - [ -0.0005062200000000, 0.0002239100000000, -0.0000109400000000 ] - [ -0.0004902000000000, -0.0000157800000000, 0.0001803600000000 ] - [ 0.0001479200000000, -0.0008727600000000, 0.0021879900000000 ] - [ -0.0000431000000000, 0.0003825300000000, 0.0016662700000000 ] - [ 0.0002195800000000, 0.0003254600000000, -0.0011418600000000 ] - [ 0.0000880300000000, -0.0005422200000000, -0.0025032500000000 ] - [ -0.0000431000000000, -0.0003825300000000, 0.0016662700000000 ] - [ 0.0001479200000000, 0.0008727600000000, 0.0021879900000000 ] - [ 0.0000880300000000, 0.0005422200000000, -0.0025032500000000 ] - [ 0.0002195800000000, -0.0003254600000000, -0.0011418600000000 ] - [ 0.0001713800000000, -0.0017302900000000, 0.0029927600000000 ] - [ 0.0013268400000000, 0.0013827700000000, -0.0012491700000000 ] - [ 0.0009360600000000, -0.0001122000000000, -0.0008738300000000 ] - [ -0.0002139300000000, 0.0003337500000000, -0.0007791800000000 ] - [ 0.0013268400000000, -0.0013827700000000, -0.0012491700000000 ] - [ 0.0001713800000000, 0.0017302900000000, 0.0029927600000000 ] - [ 0.0004428600000000, -0.0002478000000000, 0.0002483600000000 ] - [ -0.0002139300000000, -0.0003337500000000, -0.0007791800000000 ] - [ 0.0008275700000000, 0.0004606400000000, 0.0000169100000000 ] - [ 0.0002100800000000, 0.0003903100000000, -0.0001155900000000 ] - [ -0.0010371900000000, -0.0008880700000000, -0.0018269500000000 ] - [ -0.0002986500000000, -0.0001145800000000, -0.0017744300000000 ] - [ 0.0002100800000000, -0.0003903100000000, -0.0001155900000000 ] - [ 0.0008275700000000, -0.0004606400000000, 0.0000169100000000 ] - [ -0.0002986500000000, 0.0001145800000000, -0.0017744300000000 ] - [ -0.0010371900000000, 0.0008880700000000, -0.0018269500000000 ] - [ 0.0009320600000000, 0.0000000000000000, 0.0000358200000000 ] - [ -0.0013323600000000, 0.0000000000000000, -0.0007250500000000 ] - [ 0.0010769200000000, 0.0000000000000000, -0.0000836900000000 ] - [ -0.0040653000000000, 0.0000000000000000, 0.0071297900000000 ] - [ -0.0002041500000000, 0.0000000000000000, 0.0004857500000000 ] - [ -0.0014951800000000, 0.0000000000000000, 0.0010448700000000 ] - [ 0.0002399700000000, 0.0000000000000000, -0.0010671100000000 ] - [ -0.0001909800000000, 0.0000000000000000, -0.0011042000000000 ] - [ -0.0002080600000000, 0.0000000000000000, -0.0006212300000000 ] - [ -0.0002757700000000, 0.0000000000000000, -0.0010569200000000 ] - [ 0.0010062800000000, 0.0000000000000000, 0.0004973100000000 ] - [ 0.0003676300000000, 0.0000000000000000, 0.0002889700000000 ] - [ -0.0003295700000000, 0.0000000000000000, -0.0002181200000000 ] - [ -0.0006065000000000, 0.0000000000000000, -0.0006184500000000 ] - [ 0.0002454100000000, 0.0000000000000000, -0.0006948800000000 ] - [ 0.0023645000000000, 0.0000000000000000, -0.0021028100000000 ] - [ -0.0005128200000000, 0.0000000000000000, 0.0000852400000000 ] - [ -0.0013362700000000, 0.0000000000000000, -0.0001222400000000 ] - [ -0.0003290200000000, 0.0000000000000000, -0.0002169000000000 ] - [ 0.0006893600000000, 0.0000000000000000, -0.0003430500000000 ] - [ -0.0011928500000000, -0.0008386400000000, 0.0010476700000000 ] - [ -0.0012270600000000, 0.0007247300000000, 0.0019724700000000 ] - [ 0.0009360600000000, 0.0001122000000000, -0.0008738300000000 ] - [ -0.0003863500000000, 0.0002292800000000, -0.0001441100000000 ] - [ -0.0012270600000000, -0.0007247300000000, 0.0019724700000000 ] - [ -0.0011928500000000, 0.0008386400000000, 0.0010476700000000 ] - [ -0.0003863500000000, -0.0002292800000000, -0.0001441100000000 ] - [ 0.0004428600000000, 0.0002478000000000, 0.0002483600000000 ] - [ 0.0001057900000000, 0.0000000000000000, 0.0013103700000000 ] - [ 0.0001149700000000, 0.0000000000000000, 0.0007690600000000 ] - [ -0.0002111500000000, 0.0000000000000000, -0.0005514800000000 ] - [ 0.0002931000000000, 0.0000000000000000, -0.0003828200000000 ] - [ -0.0036097400000000, 0.0000000000000000, -0.0275093500000000 ] - [ 0.0001447400000000, 0.0000000000000000, -0.0008389500000000 ] - [ -0.0003471300000000, 0.0000000000000000, 0.0012304600000000 ] - [ 0.0002441200000000, 0.0000000000000000, -0.0001106600000000 ] - [ -0.0012807200000000, 0.0002313100000000, 0.0008212500000000 ] - [ 0.0004968000000000, 0.0001990900000000, 0.0004208500000000 ] - [ 0.0045782100000000, -0.0016201800000000, 0.0014784300000000 ] - [ 0.0008481600000000, -0.0036580300000000, 0.0028666400000000 ] - [ 0.0004968000000000, -0.0001990900000000, 0.0004208500000000 ] - [ -0.0012807200000000, -0.0002313100000000, 0.0008212500000000 ] - [ 0.0008481600000000, 0.0036580300000000, 0.0028666400000000 ] - [ 0.0045782100000000, 0.0016201800000000, 0.0014784300000000 ] - [ -0.0005348500000000, -0.0003677000000000, 0.0025675800000000 ] - [ -0.0006303100000000, 0.0005164600000000, 0.0027673800000000 ] - [ 0.0013677700000000, 0.0004057800000000, -0.0009089800000000 ] - [ 0.0048914300000000, -0.0012804000000000, -0.0023151900000000 ] - [ -0.0006303100000000, -0.0005164600000000, 0.0027673800000000 ] - [ -0.0005348500000000, 0.0003677000000000, 0.0025675800000000 ] - [ 0.0048914300000000, 0.0012804000000000, -0.0023151900000000 ] - [ 0.0013677700000000, -0.0004057800000000, -0.0009089800000000 ] - [ -0.0035284400000000, 0.0002830400000000, -0.0022103100000000 ] - [ -0.0013626300000000, -0.0001631600000000, -0.0014025000000000 ] - [ 0.0004193400000000, -0.0002538000000000, 0.0017394400000000 ] - [ 0.0002756800000000, 0.0003529000000000, 0.0030510700000000 ] - [ -0.0013626300000000, 0.0001631600000000, -0.0014025000000000 ] - [ -0.0035284400000000, -0.0002830400000000, -0.0022103100000000 ] - [ 0.0002756800000000, -0.0003529000000000, 0.0030510700000000 ] - [ 0.0004193400000000, 0.0002538000000000, 0.0017394400000000 ] - [ -0.0018949800000000, 0.0047358100000000, 0.0022729200000000 ] - [ -0.0041193500000000, 0.0036990200000000, 0.0027020100000000 ] - [ -0.0007441700000000, -0.0005928000000000, 0.0002130400000000 ] - [ 0.0012175400000000, -0.0009923800000000, 0.0009232200000000 ] - [ -0.0041193500000000, -0.0036990200000000, 0.0027020100000000 ] - [ -0.0018949800000000, -0.0047358100000000, 0.0022729200000000 ] - [ 0.0012175400000000, 0.0009923800000000, 0.0009232200000000 ] - [ -0.0007441700000000, 0.0005928000000000, 0.0002130400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015812900000000, -0.0009202600000000, -0.0012024800000000 ] - [ -0.0019214700000000, -0.0006403800000000, -0.0011275300000000 ] - [ 0.0002535600000000, 0.0001163300000000, 0.0000395200000000 ] - [ -0.0000814800000000, 0.0002597900000000, 0.0010651100000000 ] - [ -0.0019214700000000, 0.0006403800000000, -0.0011275300000000 ] - [ -0.0015812900000000, 0.0009202600000000, -0.0012024800000000 ] - [ -0.0000814800000000, -0.0002597900000000, 0.0010651100000000 ] - [ 0.0002535600000000, -0.0001163300000000, 0.0000395200000000 ] - [ -0.0009843800000000, -0.0004878500000000, 0.0020724100000000 ] - [ -0.0003227200000000, -0.0004012000000000, 0.0012753100000000 ] - [ -0.0002581200000000, -0.0000495100000000, -0.0003095300000000 ] - [ 0.0012597200000000, 0.0001937100000000, 0.0001497900000000 ] - [ -0.0003227200000000, 0.0004012000000000, 0.0012753100000000 ] - [ -0.0009843800000000, 0.0004878500000000, 0.0020724100000000 ] - [ 0.0012597200000000, -0.0001937100000000, 0.0001497900000000 ] - [ -0.0002581200000000, 0.0000495100000000, -0.0003095300000000 ] - [ 0.0001142300000000, 0.0009163700000000, -0.0029926200000000 ] - [ -0.0002126800000000, -0.0003398400000000, -0.0008486400000000 ] - [ 0.0000416100000000, -0.0003674900000000, 0.0019496200000000 ] - [ -0.0003503600000000, 0.0004940300000000, 0.0016844800000000 ] - [ -0.0002126800000000, 0.0003398400000000, -0.0008486400000000 ] - [ 0.0001142300000000, -0.0009163700000000, -0.0029926200000000 ] - [ -0.0003503600000000, -0.0004940300000000, 0.0016844800000000 ] - [ 0.0000416100000000, 0.0003674900000000, 0.0019496200000000 ] - [ -0.0013868200000000, 0.0010503700000000, -0.0020134400000000 ] - [ -0.0001846200000000, -0.0021597000000000, 0.0001832800000000 ] - [ 0.0002885700000000, -0.0001075100000000, 0.0003202500000000 ] - [ -0.0009264000000000, 0.0004549900000000, -0.0002925200000000 ] - [ -0.0001846200000000, 0.0021597000000000, 0.0001832800000000 ] - [ -0.0013868200000000, -0.0010503700000000, -0.0020134400000000 ] - [ 0.0006857900000000, -0.0005390700000000, 0.0008237800000000 ] - [ -0.0009264000000000, -0.0004549900000000, -0.0002925200000000 ] - [ -0.0008945700000000, 0.0001566500000000, 0.0002880700000000 ] - [ -0.0001358900000000, 0.0002373000000000, -0.0002099300000000 ] - [ 0.0009657100000000, 0.0002656700000000, 0.0015005000000000 ] - [ 0.0003655100000000, -0.0005084000000000, 0.0020849800000000 ] - [ -0.0001358900000000, -0.0002373000000000, -0.0002099300000000 ] - [ -0.0008945700000000, -0.0001566500000000, 0.0002880700000000 ] - [ 0.0003655100000000, 0.0005084000000000, 0.0020849800000000 ] - [ 0.0009657100000000, -0.0002656700000000, 0.0015005000000000 ] - [ 0.0009279400000000, 0.0000000000000000, 0.0004324000000000 ] - [ -0.0005284100000000, 0.0000000000000000, 0.0002547900000000 ] - [ 0.0007829300000000, 0.0000000000000000, -0.0003866200000000 ] - [ 0.0019572900000000, 0.0000000000000000, -0.0063094300000000 ] - [ 0.0005050900000000, 0.0000000000000000, -0.0005772200000000 ] - [ 0.0012016300000000, 0.0000000000000000, -0.0009421100000000 ] - [ 0.0000573300000000, 0.0000000000000000, 0.0011482700000000 ] - [ -0.0001090000000000, 0.0000000000000000, 0.0010137500000000 ] - [ 0.0002173200000000, 0.0000000000000000, 0.0004919000000000 ] - [ 0.0002640300000000, 0.0000000000000000, 0.0011807100000000 ] - [ -0.0009920400000000, 0.0000000000000000, -0.0003707000000000 ] - [ -0.0003708100000000, 0.0000000000000000, -0.0004174800000000 ] - [ -0.0000032500000000, 0.0000000000000000, -0.0000523000000000 ] - [ 0.0009370400000000, 0.0000000000000000, 0.0008902600000000 ] - [ -0.0005792000000000, 0.0000000000000000, 0.0009502800000000 ] - [ -0.0020347200000000, 0.0000000000000000, 0.0018318300000000 ] - [ -0.0001527400000000, 0.0000000000000000, 0.0000561400000000 ] - [ 0.0019966400000000, 0.0000000000000000, -0.0000186400000000 ] - [ -0.0003311800000000, 0.0000000000000000, 0.0000790100000000 ] - [ -0.0000282300000000, 0.0000000000000000, 0.0004813800000000 ] - [ 0.0023968600000000, 0.0006099000000000, -0.0004877300000000 ] - [ 0.0000656800000000, -0.0008642200000000, -0.0024344500000000 ] - [ 0.0002885700000000, 0.0001075100000000, 0.0003202500000000 ] - [ -0.0008240300000000, -0.0000017900000000, 0.0007014700000000 ] - [ 0.0000656800000000, 0.0008642200000000, -0.0024344500000000 ] - [ 0.0023968600000000, -0.0006099000000000, -0.0004877300000000 ] - [ -0.0008240300000000, 0.0000017900000000, 0.0007014700000000 ] - [ 0.0006857900000000, 0.0005390700000000, 0.0008237800000000 ] - [ -0.0004088600000000, 0.0000000000000000, -0.0012622300000000 ] - [ 0.0001852100000000, 0.0000000000000000, -0.0008194800000000 ] - [ -0.0000916200000000, 0.0000000000000000, 0.0005001400000000 ] - [ 0.0000063700000000, 0.0000000000000000, 0.0004337300000000 ] - [ 0.0033101800000000, 0.0000000000000000, 0.0257492300000000 ] - [ 0.0004687000000000, 0.0000000000000000, 0.0022328200000000 ] - [ -0.0002643300000000, 0.0000000000000000, 0.0001681600000000 ] - [ 0.0003681500000000, 0.0000000000000000, -0.0012862500000000 ] - [ 0.0002905800000000, -0.0001094700000000, -0.0011219100000000 ] - [ 0.0004936900000000, -0.0000734000000000, -0.0001129700000000 ] - [ -0.0055754100000000, 0.0015054300000000, -0.0011686800000000 ] - [ 0.0001606100000000, 0.0035059300000000, -0.0031665000000000 ] - [ 0.0004936900000000, 0.0000734000000000, -0.0001129700000000 ] - [ 0.0002905800000000, 0.0001094700000000, -0.0011219100000000 ] - [ 0.0001606100000000, -0.0035059300000000, -0.0031665000000000 ] - [ -0.0055754100000000, -0.0015054300000000, -0.0011686800000000 ] - [ 0.0009444000000000, 0.0001151400000000, -0.0032571700000000 ] - [ 0.0002213800000000, -0.0007615300000000, -0.0020713800000000 ] - [ -0.0009623600000000, -0.0001607300000000, 0.0015973500000000 ] - [ -0.0052865800000000, 0.0015304400000000, 0.0016032400000000 ] - [ 0.0002213800000000, 0.0007615300000000, -0.0020713800000000 ] - [ 0.0009444000000000, -0.0001151400000000, -0.0032571700000000 ] - [ -0.0052865800000000, -0.0015304400000000, 0.0016032400000000 ] - [ -0.0009623600000000, 0.0001607300000000, 0.0015973500000000 ] - [ 0.0034635500000000, -0.0008417700000000, 0.0025893600000000 ] - [ 0.0014077700000000, -0.0003950700000000, 0.0010258100000000 ] - [ -0.0004661600000000, 0.0008125200000000, -0.0021093000000000 ] - [ -0.0002263100000000, 0.0002022000000000, -0.0026714600000000 ] - [ 0.0014077700000000, 0.0003950700000000, 0.0010258100000000 ] - [ 0.0034635500000000, 0.0008417700000000, 0.0025893600000000 ] - [ -0.0002263100000000, -0.0002022000000000, -0.0026714600000000 ] - [ -0.0004661600000000, -0.0008125200000000, -0.0021093000000000 ] - [ 0.0006023000000000, -0.0036079900000000, -0.0024060700000000 ] - [ 0.0053868300000000, -0.0025301900000000, -0.0025375800000000 ] - [ -0.0005526300000000, -0.0005610000000000, -0.0000644200000000 ] - [ 0.0000802000000000, -0.0001650100000000, -0.0010741900000000 ] - [ 0.0053868300000000, 0.0025301900000000, -0.0025375800000000 ] - [ 0.0006023000000000, 0.0036079900000000, -0.0024060700000000 ] - [ 0.0000802000000000, 0.0001650100000000, -0.0010741900000000 ] - [ -0.0005526300000000, 0.0005610000000000, -0.0000644200000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004522100000000, -0.0007020900000000, 0.0017571400000000 ] - [ -0.0018448100000000, -0.0002122600000000, -0.0010986500000000 ] - [ -0.0120138600000000, 0.0020370700000000, 0.0024302400000000 ] - [ 0.0018425000000000, 0.0001576100000000, -0.0008463200000000 ] - [ -0.0013307100000000, 0.0000808000000000, -0.0007527300000000 ] - [ 0.0019979500000000, 0.0001786500000000, 0.0029672600000000 ] - [ 0.0038362600000000, 0.0004892300000000, -0.0028820400000000 ] - [ -0.0022431500000000, 0.0010958200000000, 0.0005065900000000 ] - [ -0.0019086100000000, -0.0008925000000000, 0.0006038800000000 ] - [ -0.0008357800000000, 0.0001101100000000, 0.0005883200000000 ] - [ -0.0088358900000000, 0.0025228200000000, -0.0132876900000000 ] - [ 0.0012814600000000, 0.0001536300000000, 0.0004745400000000 ] - [ -0.0005643500000000, -0.0002241100000000, 0.0003542000000000 ] - [ -0.0087629600000000, -0.0024706400000000, 0.0038241100000000 ] - [ 0.0015947800000000, -0.0001166000000000, 0.0004652800000000 ] - [ -0.0002672400000000, 0.0012201800000000, -0.0013847100000000 ] - [ 0.0009079800000000, -0.0003144400000000, 0.0011182800000000 ] - [ -0.0011203500000000, -0.0010221200000000, -0.0041027500000000 ] - [ -0.0026903000000000, -0.0004602800000000, 0.0023558300000000 ] - [ -0.0003288100000000, -0.0006889700000000, -0.0022138600000000 ] - [ -0.0004086400000000, 0.0004686000000000, -0.0008006900000000 ] - [ 0.0007698900000000, 0.0003995600000000, 0.0016324300000000 ] - [ -0.0041901600000000, 0.0019548400000000, -0.0080796400000000 ] - [ -0.0011343000000000, 0.0002975900000000, 0.0012645200000000 ] - [ -0.0036066400000000, -0.0014275900000000, 0.0009682100000000 ] - [ -0.0010446100000000, 0.0000739100000000, -0.0006017600000000 ] - [ 0.0732899000000000, 0.0632309300000000, 0.0402682500000000 ] - [ 0.2006296500000000, -0.0193045000000000, -0.0577312600000000 ] - [ -0.0007492400000000, -0.0000232600000000, -0.0005220800000000 ] - [ -0.0052808300000000, 0.0017511500000000, 0.0019435900000000 ] - [ 0.0026402700000000, -0.0007417200000000, 0.0022047000000000 ] - [ 0.0104548400000000, 0.0047653500000000, 0.0004171900000000 ] - [ 0.0024139600000000, 0.0026555400000000, 0.0031786200000000 ] - [ 0.0002072100000000, 0.0004802400000000, -0.0005504000000000 ] - [ -0.0040248800000000, -0.0014864300000000, -0.0018207500000000 ] - [ -0.0004042900000000, 0.0000589700000000, -0.0010597700000000 ] - [ 0.0002995000000000, -0.0003505200000000, -0.0003210600000000 ] - [ 0.0215456800000000, 0.0023400000000000, -0.0139198000000000 ] - [ -0.0006267300000000, -0.0003789500000000, -0.0024556300000000 ] - [ -0.0020117400000000, 0.0009533400000000, -0.0008868300000000 ] - [ -0.0012324900000000, 0.0172247300000000, -0.0003078400000000 ] - [ 0.0009521000000000, -0.0003706800000000, 0.0010626600000000 ] - [ -0.0017475100000000, -0.0002489800000000, 0.0016757400000000 ] - [ -0.0019266600000000, -0.0000033500000000, 0.0004967200000000 ] - [ -0.0005607200000000, 0.0019041200000000, -0.0021433200000000 ] - [ 0.0005463800000000, 0.0000661700000000, 0.0002024200000000 ] - [ -0.0030215400000000, -0.0045599400000000, -0.0012271400000000 ] - [ -0.0012880700000000, -0.0003268700000000, 0.0002461800000000 ] - [ -0.0026631200000000, 0.0013903200000000, -0.0000477900000000 ] - [ 0.0002315900000000, 0.0012618300000000, -0.0013817400000000 ] - [ 0.0015432900000000, -0.0010014800000000, 0.0010600000000000 ] - [ -0.0002165200000000, -0.0005997000000000, -0.0006613100000000 ] - [ -0.0029155600000000, 0.0034891400000000, -0.0019360900000000 ] - [ 0.0014689000000000, 0.0003472200000000, 0.0000195800000000 ] - [ -0.0030677200000000, -0.0045501500000000, 0.0040326800000000 ] - [ -0.0006295700000000, -0.0001616100000000, 0.0001509600000000 ] - [ -0.0006529000000000, -0.0002299300000000, -0.0001809900000000 ] - [ -0.0014586100000000, -0.0003958000000000, -0.0003035100000000 ] - [ -0.0000774500000000, 0.0004661600000000, 0.0003881100000000 ] - [ 0.0406167400000000, -0.0468518600000000, 0.0191473100000000 ] - [ -0.0044889300000000, -0.0008526500000000, -0.0002346300000000 ] - [ -0.0004865400000000, -0.0001800300000000, -0.0002070100000000 ] - [ 0.0020170200000000, 0.0008785200000000, -0.0000008100000000 ] - [ -0.0015018300000000, 0.0002247000000000, 0.0013372400000000 ] - [ -0.0003670000000000, 0.0002834400000000, -0.0002711100000000 ] - [ -0.0018544100000000, 0.0010868100000000, 0.0002328900000000 ] - [ -0.0011606800000000, -0.0004266900000000, 0.0009790600000000 ] - [ 0.0022387200000000, 0.0006985300000000, 0.0008420000000000 ] - [ 0.0028018400000000, -0.0008115300000000, 0.0003745000000000 ] - [ 0.0019066900000000, 0.0001772500000000, 0.0004803800000000 ] - [ -0.0022314900000000, 0.0017703700000000, 0.0035038200000000 ] - [ -0.0010286700000000, -0.0001188800000000, 0.0002142500000000 ] - [ 0.0003895700000000, -0.0001788800000000, -0.0014822600000000 ] - [ 0.0014429200000000, -0.0000814400000000, 0.0007005100000000 ] - [ 0.0023167100000000, 0.0042416900000000, -0.0043943400000000 ] - [ -0.0047502600000000, -0.0007104600000000, -0.0010402100000000 ] - [ -0.3840790200000000, -0.0016020500000000, 0.0095026300000000 ] - [ -0.0008665500000000, -0.0003317400000000, -0.0004323600000000 ] - [ 0.0040664300000000, -0.0002057100000000, 0.0006729300000000 ] - [ 0.0018833900000000, -0.0001307500000000, 0.0014580600000000 ] - [ -0.0000694800000000, -0.0005034900000000, -0.0012409500000000 ] - [ -0.0168300800000000, -0.0071570900000000, -0.0042023400000000 ] - [ 0.0017408000000000, 0.0003555600000000, 0.0007554700000000 ] - [ 0.0066636200000000, 0.0013616100000000, 0.0010527400000000 ] - [ 0.0368178300000000, 0.0152928100000000, 0.0121819700000000 ] - [ 0.0016297300000000, -0.0000816100000000, -0.0006004900000000 ] - [ 0.0022571500000000, -0.0025881300000000, 0.0033411000000000 ] - [ -0.0013351200000000, -0.0003558600000000, -0.0012467100000000 ] - [ 0.0022779900000000, 0.0009663900000000, -0.0014151700000000 ] - [ 0.0018331900000000, 0.0047692400000000, 0.0000615900000000 ] - [ -0.0010966800000000, 0.0001819300000000, -0.0011380000000000 ] - [ 0.0064480500000000, -0.0032882800000000, 0.0084898200000000 ] - [ -0.0015223500000000, 0.0023666500000000, -0.0114396900000000 ] - [ 0.0011045700000000, 0.0000401700000000, 0.0008175100000000 ] - [ 0.0043420600000000, -0.0011897100000000, -0.0010394600000000 ] - [ -0.0017537100000000, -0.0005980900000000, 0.0089985200000000 ] - [ 0.0016934400000000, 0.0006894000000000, 0.0021633700000000 ] - [ -0.0015429100000000, 0.0001845800000000, -0.0022690900000000 ] - [ -0.0011984500000000, -0.0015092200000000, 0.0029471200000000 ] - [ 0.0104261600000000, -0.0008568000000000, -0.0002931600000000 ] - [ 0.0056244100000000, 0.0019811700000000, -0.0094007700000000 ] - [ 0.0028103200000000, 0.0009254100000000, -0.0002065900000000 ] - [ 0.0012361200000000, -0.0102103900000000, 0.0008150500000000 ] - [ -0.0050134400000000, -0.0006213900000000, -0.0003228300000000 ] - [ 0.0031743300000000, -0.0007742800000000, -0.0001178900000000 ] - [ 0.0037385800000000, 0.0030223500000000, -0.0038933000000000 ] - [ -0.0030124600000000, 0.0008439100000000, -0.0002023400000000 ] - [ 0.0414727000000000, -0.0304856400000000, 0.0108716100000000 ]- atom: 77 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002082200000000, 0.0004914500000000, -0.0010517900000000 ] - [ 0.0015672800000000, -0.0000031800000000, 0.0003779700000000 ] - [ 0.0123378900000000, -0.0018313000000000, -0.0031510400000000 ] - [ -0.0021131600000000, 0.0000549500000000, 0.0015579200000000 ] - [ 0.0010651700000000, 0.0001284300000000, 0.0000426000000000 ] - [ -0.0017726400000000, 0.0000383800000000, -0.0022702600000000 ] - [ -0.0041073300000000, -0.0006993900000000, 0.0035870600000000 ] - [ 0.0025021900000000, -0.0013070600000000, -0.0012178700000000 ] - [ 0.0011514500000000, 0.0009118700000000, -0.0004564000000000 ] - [ 0.0015778000000000, -0.0000902100000000, -0.0007154300000000 ] - [ 0.0080103700000000, -0.0024897300000000, 0.0130948100000000 ] - [ -0.0005319800000000, -0.0001719700000000, -0.0003373500000000 ] - [ 0.0013141700000000, 0.0002015200000000, -0.0004996700000000 ] - [ 0.0080358500000000, 0.0025132000000000, -0.0036789100000000 ] - [ -0.0008443000000000, 0.0001415000000000, -0.0003174300000000 ] - [ -0.0004856800000000, -0.0012031400000000, 0.0012381900000000 ] - [ -0.0006335400000000, 0.0003684200000000, -0.0019222800000000 ] - [ 0.0008391300000000, 0.0010776200000000, 0.0049019900000000 ] - [ 0.0029694000000000, 0.0004079900000000, -0.0015444000000000 ] - [ 0.0000451600000000, 0.0006206800000000, 0.0013954100000000 ] - [ 0.0001282100000000, -0.0005315500000000, 0.0016199500000000 ] - [ -0.0004987700000000, -0.0004596300000000, -0.0023969500000000 ] - [ 0.0038960000000000, -0.0018680900000000, 0.0072714100000000 ] - [ 0.0014095200000000, -0.0002342100000000, -0.0004396100000000 ] - [ 0.0024830400000000, 0.0006343000000000, 0.0000931900000000 ] - [ 0.0021665500000000, -0.0008727900000000, -0.0004647500000000 ] - [ -0.0734274700000000, -0.0661763700000000, -0.0426071600000000 ] - [ -0.1901797400000000, 0.0183892000000000, 0.0527704200000000 ] - [ 0.0018606100000000, 0.0008117400000000, -0.0005401800000000 ] - [ 0.0041560200000000, -0.0009563700000000, -0.0008870600000000 ] - [ -0.0015198600000000, -0.0000480800000000, -0.0011408200000000 ] - [ -0.0115387600000000, -0.0055655000000000, -0.0014899300000000 ] - [ -0.0024952400000000, -0.0020147600000000, -0.0028355400000000 ] - [ -0.0001242900000000, 0.0001454800000000, 0.0002300900000000 ] - [ 0.0039473500000000, 0.0008632600000000, 0.0015133500000000 ] - [ 0.0004815500000000, -0.0006836100000000, 0.0013707900000000 ] - [ -0.0002183600000000, -0.0002737400000000, 0.0000008000000000 ] - [ -0.0214089900000000, -0.0028537800000000, 0.0133135700000000 ] - [ 0.0007045000000000, 0.0010057900000000, 0.0027726300000000 ] - [ 0.0019270400000000, -0.0003331100000000, 0.0005652500000000 ] - [ 0.0030362200000000, -0.0171664300000000, 0.0007660700000000 ] - [ -0.0028040300000000, 0.0003645700000000, -0.0015285600000000 ] - [ 0.0035973900000000, 0.0002507900000000, -0.0021461600000000 ] - [ 0.0000647800000000, 0.0000100300000000, -0.0000294700000000 ] - [ 0.0008519800000000, -0.0018900100000000, 0.0020499200000000 ] - [ -0.0008433100000000, -0.0000632600000000, -0.0001099300000000 ] - [ 0.0032594400000000, 0.0045270600000000, 0.0013018900000000 ] - [ 0.0009906300000000, 0.0003166900000000, -0.0003336000000000 ] - [ 0.0026560400000000, -0.0013949200000000, -0.0000922500000000 ] - [ -0.0002266100000000, -0.0012666500000000, 0.0015283000000000 ] - [ -0.0015679700000000, 0.0009604300000000, -0.0009019800000000 ] - [ 0.0002224800000000, 0.0005970600000000, 0.0005171100000000 ] - [ 0.0025700100000000, -0.0034690700000000, 0.0016671900000000 ] - [ -0.0011358800000000, -0.0003549000000000, 0.0002463100000000 ] - [ 0.0027184100000000, 0.0045656500000000, -0.0037612700000000 ] - [ 0.0009587900000000, 0.0001677500000000, -0.0004162400000000 ] - [ -0.0000046600000000, 0.0002295400000000, 0.0003380500000000 ] - [ 0.0021041900000000, 0.0003868000000000, 0.0001485200000000 ] - [ -0.0005735300000000, -0.0004658500000000, -0.0005431600000000 ] - [ -0.0395500200000000, 0.0472418100000000, -0.0191661200000000 ] - [ 0.0056804100000000, 0.0006489200000000, 0.0007683600000000 ] - [ -0.0007250200000000, -0.0000236000000000, -0.0003307600000000 ] - [ -0.0008346900000000, -0.0006302200000000, -0.0005477400000000 ] - [ 0.0003017700000000, -0.0000181600000000, -0.0007942300000000 ] - [ -0.0008475600000000, -0.0000810800000000, -0.0002644600000000 ] - [ 0.0030604700000000, -0.0008780300000000, 0.0003058700000000 ] - [ -0.0000486700000000, 0.0002196400000000, -0.0004378600000000 ] - [ -0.0011092200000000, 0.0001001500000000, 0.0002231500000000 ] - [ -0.0031132200000000, 0.0008170300000000, -0.0003279700000000 ] - [ -0.0016019000000000, -0.0001776800000000, -0.0005327000000000 ] - [ 0.0019065600000000, -0.0017593700000000, -0.0035390500000000 ] - [ 0.0013236600000000, 0.0001188600000000, -0.0001620200000000 ] - [ -0.0009990300000000, 0.0001801000000000, 0.0000899000000000 ] - [ -0.0008317700000000, 0.0000800500000000, 0.0006976600000000 ] - [ -0.0029157900000000, -0.0042320500000000, 0.0057622800000000 ] - [ 0.0053441600000000, 0.0007163600000000, -0.0003503100000000 ] - [ 0.3721872600000000, 0.0060759600000000, -0.0027541300000000 ] - [ 0.0018620000000000, 0.0004576800000000, 0.0007289400000000 ] - [ -0.0050643600000000, 0.0000819100000000, -0.0003613200000000 ] - [ -0.0008749400000000, 0.0000048100000000, -0.0017565400000000 ] - [ 0.0010660100000000, 0.0003734400000000, 0.0015518300000000 ] - [ 0.0157565300000000, 0.0069795900000000, 0.0039274400000000 ] - [ -0.0007321000000000, -0.0002298100000000, -0.0010644200000000 ] - [ -0.0076663800000000, -0.0012285000000000, -0.0007592000000000 ] - [ -0.0365109600000000, -0.0158235400000000, -0.0130672800000000 ] - [ -0.0020371300000000, -0.0001681400000000, 0.0012982300000000 ] - [ -0.0018530700000000, 0.0028270500000000, -0.0026439900000000 ] - [ 0.0009290400000000, 0.0005966900000000, 0.0005274100000000 ] - [ -0.0026864300000000, -0.0007216800000000, 0.0021018500000000 ] - [ -0.0013957600000000, -0.0044985600000000, -0.0007803400000000 ] - [ 0.0006896700000000, -0.0004288500000000, 0.0004433400000000 ] - [ -0.0060136000000000, 0.0030121700000000, -0.0077337600000000 ] - [ 0.0015681200000000, -0.0029430200000000, 0.0117981900000000 ] - [ -0.0010608300000000, -0.0005964200000000, -0.0011835500000000 ] - [ -0.0043753900000000, 0.0017490400000000, 0.0006582000000000 ] - [ 0.0018075500000000, 0.0011547500000000, -0.0086428800000000 ] - [ -0.0016490500000000, -0.0001317600000000, -0.0025248100000000 ] - [ 0.0015188000000000, 0.0003809600000000, 0.0026249200000000 ] - [ 0.0012391700000000, 0.0009558300000000, -0.0025706900000000 ] - [ -0.0104672700000000, 0.0002931900000000, -0.0000917900000000 ] - [ -0.0069148600000000, -0.0008757500000000, 0.0093115400000000 ] - [ -0.0015093700000000, 0.0002261000000000, 0.0003600300000000 ] - [ -0.0025183500000000, 0.0090489200000000, -0.0006622500000000 ] - [ 0.0062974700000000, -0.0005246000000000, 0.0001663900000000 ] - [ -0.0018757700000000, -0.0003698800000000, 0.0002612800000000 ] - [ -0.0050199200000000, -0.0041799100000000, 0.0037436000000000 ] - [ 0.0042976300000000, 0.0002978200000000, 0.0000553800000000 ] - [ -0.0423761200000000, 0.0314383000000000, -0.0108088900000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029003300000000, -0.0024705300000000, 0.0005272300000000 ] - [ -0.0003006600000000, -0.0000219200000000, -0.0003493400000000 ] - [ -0.0002547700000000, -0.0000176200000000, -0.0005089100000000 ] - [ 0.0002646500000000, -0.0005603500000000, 0.0020309400000000 ] - [ -0.0004134000000000, 0.0001477900000000, -0.0004890700000000 ] - [ 0.0005983100000000, 0.0003064800000000, 0.0014938000000000 ] - [ 0.0014940100000000, 0.0018670400000000, -0.0013305500000000 ] - [ -0.0022975000000000, -0.0015505500000000, 0.0000001200000000 ] - [ 0.0014346800000000, -0.0030932100000000, -0.0007879900000000 ] - [ 0.0001642700000000, 0.0001546800000000, -0.0002056600000000 ] - [ 0.0007577700000000, 0.0001044200000000, 0.0006777400000000 ] - [ 0.0003097300000000, 0.0002070900000000, -0.0001194400000000 ] - [ 0.0002812800000000, -0.0000200300000000, -0.0000442400000000 ] - [ -0.0070722400000000, 0.0010790700000000, 0.0040181900000000 ] - [ 0.0004458100000000, 0.0002638300000000, -0.0002631500000000 ] - [ -0.0025158100000000, -0.0013717800000000, -0.0022224700000000 ] - [ 0.0006078500000000, -0.0008232700000000, -0.0026270400000000 ] - [ -0.0002733500000000, 0.0002767000000000, 0.0007636000000000 ] - [ -0.0001940600000000, 0.0000351200000000, 0.0002716500000000 ] - [ 0.0017566600000000, -0.0018005000000000, 0.0008858500000000 ] - [ -0.0005651900000000, -0.0000452000000000, -0.0003428200000000 ] - [ 0.0007042900000000, -0.0002258100000000, -0.0006729400000000 ] - [ -0.0050971300000000, 0.0053158700000000, -0.0079674800000000 ] - [ -0.0002899300000000, -0.0000253400000000, 0.0006600400000000 ] - [ -0.0002127700000000, -0.0005402500000000, 0.0003944300000000 ] - [ 0.0004151000000000, -0.0003468600000000, -0.0006567100000000 ] - [ 0.0605808700000000, 0.0943252200000000, 0.0528213500000000 ] - [ -0.0231214400000000, 0.0251691400000000, 0.0023887400000000 ] - [ 0.0006359800000000, 0.0003326300000000, -0.0005101300000000 ] - [ -0.0017272900000000, 0.0010669100000000, 0.0016017000000000 ] - [ 0.0010013100000000, 0.0000199300000000, -0.0000166000000000 ] - [ -0.0139746200000000, -0.0137787500000000, -0.0018719400000000 ] - [ 0.0021615400000000, -0.0109343800000000, -0.0126180300000000 ] - [ 0.0000872400000000, 0.0003302400000000, -0.0002716200000000 ] - [ -0.0005933400000000, -0.0002774500000000, -0.0002808300000000 ] - [ 0.0004357900000000, -0.0006222100000000, 0.0005377200000000 ] - [ -0.0000612900000000, -0.0003735500000000, -0.0002503500000000 ] - [ 0.0028724700000000, 0.0201045100000000, -0.0041544100000000 ] - [ -0.0001185900000000, 0.0000373600000000, -0.0014193100000000 ] - [ -0.0003354400000000, 0.0004528600000000, -0.0003219100000000 ] - [ 0.0049516300000000, -0.0064904800000000, -0.0000841200000000 ] - [ -0.0009057300000000, 0.0006095800000000, 0.0008120800000000 ] - [ -0.0001339900000000, -0.0006505200000000, 0.0009123300000000 ] - [ -0.0009736900000000, 0.0001710300000000, 0.0002140600000000 ] - [ -0.0000113400000000, -0.0008091200000000, 0.0001095600000000 ] - [ 0.0000419300000000, 0.0007935100000000, -0.0002163700000000 ] - [ -0.0029918500000000, -0.0081856700000000, -0.0008952800000000 ] - [ -0.0003406500000000, 0.0003007400000000, -0.0000527700000000 ] - [ -0.0003860200000000, -0.0007757000000000, -0.0001772100000000 ] - [ 0.0004369400000000, 0.0021173900000000, -0.0003418400000000 ] - [ 0.0000066400000000, -0.0050336000000000, 0.0020755500000000 ] - [ -0.0001329700000000, 0.0003131200000000, -0.0001191700000000 ] - [ 0.0009356700000000, -0.0011690200000000, 0.0010758500000000 ] - [ 0.0005476600000000, 0.0009067200000000, 0.0001175500000000 ] - [ -0.0027645100000000, -0.0063678400000000, 0.0030204500000000 ] - [ 0.0000745900000000, 0.0001987600000000, -0.0001729400000000 ] - [ -0.0002483500000000, -0.0005387800000000, -0.0000654700000000 ] - [ 0.0000916000000000, 0.0006835100000000, -0.0000722000000000 ] - [ -0.0003170600000000, -0.0003713400000000, -0.0001663200000000 ] - [ -0.0493275800000000, 0.1483392900000000, -0.0448939700000000 ] - [ 0.0004132100000000, -0.0002154800000000, 0.0005295400000000 ] - [ -0.0001070600000000, -0.0001317100000000, -0.0005423300000000 ] - [ 0.0079455400000000, -0.0124498700000000, 0.0030882700000000 ] - [ -0.0007297900000000, 0.0002627400000000, 0.0002810800000000 ] - [ -0.0002154600000000, 0.0003803200000000, -0.0004532000000000 ] - [ -0.0000157700000000, -0.0000320300000000, 0.0002114500000000 ] - [ -0.0009129500000000, -0.0001126400000000, 0.0003811400000000 ] - [ 0.0002811900000000, -0.0002524400000000, 0.0006014600000000 ] - [ -0.0007175400000000, -0.0010971600000000, -0.0001758900000000 ] - [ 0.0006118300000000, 0.0004266700000000, 0.0003476000000000 ] - [ 0.0012557600000000, -0.0011884300000000, 0.0026378000000000 ] - [ 0.0002154200000000, 0.0002907700000000, 0.0000393300000000 ] - [ -0.0006005100000000, -0.0004298000000000, -0.0005279600000000 ] - [ 0.0004253500000000, 0.0001786100000000, 0.0005623400000000 ] - [ 0.0026883200000000, -0.0012605300000000, -0.0008698300000000 ] - [ -0.0011848700000000, 0.0045884300000000, 0.0028645700000000 ] - [ -0.0003249400000000, -0.3325442300000000, -0.0028631200000000 ] - [ 0.0008946100000000, 0.0005249900000000, 0.0000479800000000 ] - [ -0.0003539400000000, -0.0005722200000000, 0.0003108900000000 ] - [ 0.0004324800000000, 0.0000973700000000, 0.0008651200000000 ] - [ 0.0000576300000000, 0.0000111200000000, 0.0004019300000000 ] - [ 0.0064663300000000, 0.0612146900000000, 0.0067324200000000 ] - [ 0.0002086900000000, 0.0006427400000000, -0.0000969200000000 ] - [ 0.0007981700000000, -0.0006235300000000, 0.0000032700000000 ] - [ 0.0323917400000000, 0.0043623900000000, 0.0057892300000000 ] - [ 0.0002006400000000, -0.0004056900000000, 0.0001966000000000 ] - [ 0.0015854400000000, 0.0019122100000000, 0.0011579700000000 ] - [ -0.0006274400000000, -0.0006541800000000, -0.0005609000000000 ] - [ 0.0002808400000000, -0.0003105900000000, 0.0005742300000000 ] - [ -0.0086135800000000, 0.0113845100000000, -0.0025187200000000 ] - [ -0.0007478500000000, -0.0012669600000000, 0.0008779200000000 ] - [ 0.0000961800000000, 0.0004054200000000, -0.0008299400000000 ] - [ 0.0013268000000000, 0.0030003300000000, -0.0137170300000000 ] - [ 0.0004599700000000, -0.0004255700000000, 0.0002697000000000 ] - [ 0.0014105300000000, 0.0010352800000000, 0.0000342800000000 ] - [ -0.0020625200000000, -0.0028183100000000, 0.0051091200000000 ] - [ 0.0002453400000000, -0.0000517400000000, -0.0002820700000000 ] - [ -0.0049749700000000, 0.0113979500000000, 0.0057992200000000 ] - [ -0.0021567700000000, -0.0006457400000000, -0.0026172800000000 ] - [ 0.0002214000000000, 0.0001614100000000, 0.0000059700000000 ] - [ 0.0013203100000000, 0.0016623700000000, -0.0052347300000000 ] - [ 0.0007762000000000, 0.0003551100000000, 0.0001855300000000 ] - [ 0.0052957800000000, 0.0114970200000000, 0.0023232000000000 ] - [ -0.0005173100000000, -0.0026612200000000, 0.0003972100000000 ] - [ 0.0009025200000000, -0.0009324600000000, 0.0001750200000000 ] - [ -0.0008076900000000, 0.0047199500000000, -0.0011663200000000 ] - [ 0.0011891800000000, 0.0005896900000000, -0.0015965600000000 ] - [ -0.0137704700000000, 0.0032415500000000, 0.0014015200000000 ]- atom: 77 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026179600000000, 0.0022581600000000, 0.0001925600000000 ] - [ 0.0000309600000000, -0.0001877200000000, -0.0003741500000000 ] - [ 0.0005418400000000, 0.0002123600000000, -0.0002246500000000 ] - [ -0.0005278500000000, 0.0007738900000000, -0.0013043000000000 ] - [ 0.0001508800000000, 0.0000593700000000, -0.0002297100000000 ] - [ -0.0003749200000000, -0.0001203600000000, -0.0007641800000000 ] - [ -0.0017447100000000, -0.0020765000000000, 0.0020448800000000 ] - [ 0.0025288900000000, 0.0013459600000000, -0.0007174300000000 ] - [ -0.0021824200000000, 0.0031151900000000, 0.0009298600000000 ] - [ 0.0005901300000000, -0.0001328400000000, 0.0000696300000000 ] - [ -0.0014775200000000, -0.0001488800000000, -0.0007774500000000 ] - [ 0.0004375000000000, -0.0002301100000000, 0.0002447000000000 ] - [ 0.0004661800000000, -0.0000088700000000, -0.0000900000000000 ] - [ 0.0063048200000000, -0.0010982800000000, -0.0038760300000000 ] - [ 0.0003098100000000, -0.0002359700000000, 0.0004071600000000 ] - [ 0.0017485900000000, 0.0013973700000000, 0.0020677500000000 ] - [ -0.0003368600000000, 0.0008839100000000, 0.0017925400000000 ] - [ 0.0000057900000000, -0.0002186200000000, 0.0000630300000000 ] - [ 0.0004650300000000, -0.0000958100000000, 0.0005587300000000 ] - [ -0.0020246700000000, 0.0017388600000000, -0.0017051100000000 ] - [ 0.0002896000000000, -0.0000111600000000, 0.0011560500000000 ] - [ -0.0004278400000000, 0.0001488500000000, -0.0001010000000000 ] - [ 0.0048124700000000, -0.0052389700000000, 0.0071471000000000 ] - [ 0.0005575500000000, 0.0000829100000000, 0.0001606000000000 ] - [ -0.0009112200000000, -0.0002533800000000, 0.0006769900000000 ] - [ 0.0007139200000000, -0.0004514100000000, -0.0004172900000000 ] - [ -0.0628781300000000, -0.0972703600000000, -0.0560159300000000 ] - [ 0.0209895700000000, -0.0239677900000000, -0.0032223000000000 ] - [ 0.0004882100000000, 0.0004579600000000, -0.0005595500000000 ] - [ 0.0005947100000000, -0.0002686100000000, -0.0005302900000000 ] - [ 0.0001233000000000, -0.0008143100000000, 0.0010875200000000 ] - [ 0.0128384300000000, 0.0129339600000000, 0.0007916600000000 ] - [ -0.0022110800000000, 0.0114970100000000, 0.0129104500000000 ] - [ -0.0000070800000000, 0.0002966300000000, -0.0000449600000000 ] - [ 0.0005101600000000, -0.0003552900000000, -0.0000416500000000 ] - [ -0.0003543200000000, -0.0000070500000000, -0.0002223800000000 ] - [ 0.0001412900000000, -0.0002534700000000, -0.0000693100000000 ] - [ -0.0028515300000000, -0.0205902600000000, 0.0034992200000000 ] - [ 0.0001932200000000, 0.0005849000000000, 0.0017291400000000 ] - [ 0.0002521000000000, 0.0001766900000000, 0.0000013100000000 ] - [ -0.0031937300000000, 0.0065052700000000, 0.0005404600000000 ] - [ -0.0009502600000000, -0.0006130100000000, -0.0012775300000000 ] - [ 0.0019933800000000, 0.0006422500000000, -0.0013829800000000 ] - [ -0.0008866100000000, -0.0001615800000000, 0.0002522900000000 ] - [ 0.0003095300000000, 0.0007996300000000, -0.0002033000000000 ] - [ -0.0003390300000000, -0.0007771700000000, 0.0003071000000000 ] - [ 0.0032405600000000, 0.0081224700000000, 0.0009652500000000 ] - [ 0.0000419600000000, -0.0002838400000000, -0.0000320500000000 ] - [ 0.0003769100000000, 0.0007709200000000, 0.0000380600000000 ] - [ -0.0004333700000000, -0.0021048000000000, 0.0004804000000000 ] - [ 0.0000080400000000, 0.0050026900000000, -0.0019734200000000 ] - [ 0.0001376400000000, -0.0003074700000000, -0.0000181900000000 ] - [ -0.0013034000000000, 0.0011447600000000, -0.0013829700000000 ] - [ -0.0002089000000000, -0.0009043300000000, 0.0001534800000000 ] - [ 0.0024448800000000, 0.0063596100000000, -0.0027460800000000 ] - [ 0.0002587400000000, -0.0001875500000000, -0.0000990000000000 ] - [ -0.0004069000000000, 0.0005345900000000, 0.0002178900000000 ] - [ 0.0005613000000000, -0.0006746600000000, -0.0000790000000000 ] - [ -0.0003358100000000, 0.0003688700000000, 0.0000185700000000 ] - [ 0.0465827800000000, -0.1399830600000000, 0.0420016900000000 ] - [ 0.0007963900000000, 0.0000026400000000, 0.0000147800000000 ] - [ -0.0010931500000000, -0.0000748600000000, -0.0000047100000000 ] - [ -0.0067314000000000, 0.0127622400000000, -0.0036309800000000 ] - [ -0.0004917400000000, -0.0000525200000000, 0.0002636200000000 ] - [ -0.0009970800000000, -0.0001670300000000, -0.0000886900000000 ] - [ 0.0012215400000000, 0.0002459600000000, 0.0003315700000000 ] - [ -0.0002942600000000, -0.0000974400000000, 0.0001660700000000 ] - [ 0.0008477600000000, 0.0010523200000000, 0.0004755500000000 ] - [ 0.0004163400000000, 0.0010956300000000, 0.0002285600000000 ] - [ -0.0003035700000000, -0.0004249500000000, -0.0003983600000000 ] - [ -0.0015571000000000, 0.0011663600000000, -0.0026865500000000 ] - [ 0.0000883500000000, -0.0002867700000000, 0.0000144300000000 ] - [ -0.0000094400000000, 0.0004262400000000, -0.0008683900000000 ] - [ 0.0001873700000000, -0.0001763300000000, 0.0008347800000000 ] - [ -0.0032901100000000, 0.0012483900000000, 0.0022550100000000 ] - [ 0.0017898100000000, -0.0045952900000000, -0.0042997400000000 ] - [ 0.0073495200000000, 0.3258753100000000, 0.0091082800000000 ] - [ 0.0001041900000000, -0.0004005600000000, 0.0002487900000000 ] - [ -0.0006369200000000, 0.0004411000000000, 0.0000061000000000 ] - [ 0.0005670200000000, -0.0002163300000000, -0.0011649100000000 ] - [ 0.0009373500000000, -0.0001297700000000, -0.0000890900000000 ] - [ -0.0076662200000000, -0.0608495900000000, -0.0071843000000000 ] - [ 0.0007870500000000, -0.0005163100000000, -0.0002140900000000 ] - [ -0.0017900100000000, 0.0007440700000000, 0.0002988000000000 ] - [ -0.0319890700000000, -0.0046623800000000, -0.0065341600000000 ] - [ -0.0006005800000000, 0.0001531900000000, 0.0005026000000000 ] - [ -0.0011680100000000, -0.0016611600000000, -0.0004442600000000 ] - [ 0.0002237400000000, 0.0008887400000000, -0.0001616800000000 ] - [ -0.0006861800000000, 0.0005559200000000, 0.0001171900000000 ] - [ 0.0090113600000000, -0.0111132500000000, 0.0017937500000000 ] - [ 0.0003355700000000, 0.0010054000000000, -0.0015537200000000 ] - [ 0.0003011500000000, -0.0006256000000000, 0.0015350800000000 ] - [ -0.0013944400000000, -0.0034047200000000, 0.0141145500000000 ] - [ -0.0004138700000000, -0.0001342400000000, -0.0006408600000000 ] - [ -0.0014270800000000, -0.0004729100000000, -0.0004095500000000 ] - [ 0.0021121600000000, 0.0033752500000000, -0.0047266100000000 ] - [ -0.0002007400000000, 0.0006074500000000, -0.0000982100000000 ] - [ 0.0048937100000000, -0.0108257600000000, -0.0053760600000000 ] - [ 0.0021917400000000, 0.0000853300000000, 0.0029989100000000 ] - [ -0.0002541700000000, -0.0007094500000000, -0.0003823300000000 ] - [ -0.0025885000000000, -0.0004957700000000, 0.0050983200000000 ] - [ 0.0005199000000000, 0.0007968100000000, -0.0000321500000000 ] - [ -0.0065039400000000, -0.0126271100000000, -0.0021247100000000 ] - [ 0.0018019900000000, 0.0015157600000000, -0.0005486400000000 ] - [ 0.0003925300000000, -0.0002147200000000, -0.0000320900000000 ] - [ -0.0004921800000000, -0.0058595800000000, 0.0010024700000000 ] - [ 0.0000975700000000, 0.0005437200000000, 0.0014476600000000 ] - [ 0.0125511600000000, -0.0019749800000000, -0.0011858900000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0031837600000000, 0.0005019000000000, 0.0017103300000000 ] - [ -0.0003844600000000, -0.0001766300000000, -0.0009547600000000 ] - [ 0.0035944200000000, -0.0007475700000000, -0.0003518000000000 ] - [ 0.0000741900000000, 0.0001341600000000, -0.0013004900000000 ] - [ -0.0003600300000000, 0.0001692500000000, -0.0008505700000000 ] - [ 0.0165332500000000, 0.0053459600000000, -0.0004768400000000 ] - [ -0.0002382400000000, 0.0003262900000000, -0.0052835700000000 ] - [ 0.0012287900000000, 0.0000872500000000, 0.0001502800000000 ] - [ -0.0010738800000000, 0.0004478200000000, 0.0025259100000000 ] - [ 0.0005028600000000, 0.0001622000000000, -0.0010235400000000 ] - [ -0.0019930700000000, 0.0009552100000000, 0.0068204600000000 ] - [ -0.0000720800000000, 0.0003424000000000, -0.0027516700000000 ] - [ 0.0005067300000000, -0.0001226300000000, -0.0008267100000000 ] - [ -0.0045547900000000, 0.0003004500000000, 0.0070326300000000 ] - [ -0.0005516400000000, -0.0009878300000000, -0.0055404800000000 ] - [ -0.0003915000000000, -0.0007072200000000, 0.0020652900000000 ] - [ 0.0002551600000000, 0.0019425100000000, -0.0029933300000000 ] - [ -0.0012168500000000, 0.0003929400000000, 0.0000109800000000 ] - [ 0.0003724100000000, 0.0000887200000000, 0.0001860300000000 ] - [ -0.0006024600000000, -0.0001422500000000, -0.0009580700000000 ] - [ -0.0009371000000000, -0.0004415800000000, -0.0000488900000000 ] - [ 0.0005830600000000, -0.0001326400000000, -0.0146767700000000 ] - [ -0.0038626200000000, 0.0005581200000000, -0.0040882000000000 ] - [ 0.0001566200000000, -0.0000524200000000, 0.0004022400000000 ] - [ 0.0001949500000000, -0.0002766000000000, 0.0013035200000000 ] - [ 0.0011057100000000, -0.0004933300000000, -0.0015605200000000 ] - [ 0.0399550500000000, 0.0538496300000000, 0.0521783700000000 ] - [ -0.0528621000000000, 0.0005718700000000, 0.0373380400000000 ] - [ 0.0009802400000000, 0.0005513200000000, -0.0011935900000000 ] - [ 0.0017896400000000, -0.0000296600000000, 0.0023750900000000 ] - [ 0.0015303400000000, -0.0004522300000000, -0.0018091300000000 ] - [ 0.0025017600000000, 0.0022891100000000, 0.0019516900000000 ] - [ -0.0005814300000000, 0.0029221200000000, 0.0096376400000000 ] - [ 0.0002886100000000, 0.0005968400000000, -0.0018878700000000 ] - [ 0.0005251900000000, 0.0001246300000000, 0.0016135600000000 ] - [ -0.0003890400000000, 0.0003345800000000, -0.0019986500000000 ] - [ 0.0001527100000000, -0.0005347900000000, -0.0015107000000000 ] - [ -0.0117256000000000, -0.0033763300000000, 0.1784615800000000 ] - [ -0.0010779300000000, -0.0006964800000000, -0.0035886900000000 ] - [ 0.0003057100000000, 0.0000043200000000, 0.0010806400000000 ] - [ 0.0019042600000000, -0.0037042600000000, 0.0028151400000000 ] - [ -0.0011456000000000, 0.0006774000000000, -0.0025448600000000 ] - [ 0.0013681500000000, 0.0012136900000000, 0.0015081700000000 ] - [ -0.0005665500000000, -0.0000622600000000, -0.0004663900000000 ] - [ -0.0005064600000000, 0.0002555700000000, 0.0005533900000000 ] - [ 0.0002713500000000, -0.0022047900000000, -0.0037620900000000 ] - [ -0.0030680400000000, -0.0035462000000000, 0.0000401600000000 ] - [ -0.0001293400000000, 0.0001403700000000, -0.0004387500000000 ] - [ 0.0003153600000000, -0.0002825600000000, 0.0003533100000000 ] - [ -0.0004259300000000, 0.0012651700000000, -0.0011645000000000 ] - [ 0.0026564500000000, 0.0173631700000000, -0.0024254500000000 ] - [ -0.0001893900000000, -0.0000324500000000, -0.0006429100000000 ] - [ 0.0007139400000000, 0.0006525800000000, 0.0023805700000000 ] - [ -0.0002845400000000, 0.0003198000000000, -0.0034989800000000 ] - [ -0.0008204200000000, -0.0008459600000000, 0.0067109000000000 ] - [ 0.0003989800000000, 0.0000483000000000, -0.0009823600000000 ] - [ 0.0002449900000000, 0.0002905000000000, -0.0012920900000000 ] - [ 0.0005934000000000, -0.0002880600000000, 0.0003245800000000 ] - [ 0.0000013000000000, -0.0002513900000000, -0.0005907300000000 ] - [ 0.0188046500000000, -0.0413620500000000, 0.0346467000000000 ] - [ 0.0002952800000000, -0.0000493700000000, 0.0005888300000000 ] - [ 0.0006724500000000, -0.0007557300000000, -0.0019304800000000 ] - [ -0.0003653400000000, 0.0020861600000000, 0.0008540300000000 ] - [ -0.0000931400000000, 0.0000349300000000, -0.0003065700000000 ] - [ 0.0018690500000000, 0.0004939200000000, -0.0034611000000000 ] - [ 0.0005477700000000, 0.0001448000000000, 0.0006942900000000 ] - [ -0.0003162500000000, 0.0000446900000000, -0.0002277200000000 ] - [ 0.0009297500000000, 0.0003167300000000, -0.0006424600000000 ] - [ 0.0006388300000000, -0.0003585900000000, -0.0005957300000000 ] - [ 0.0006609200000000, 0.0002030100000000, 0.0005332800000000 ] - [ 0.0053061700000000, 0.0043591200000000, 0.0032516900000000 ] - [ 0.0013155400000000, -0.0006212600000000, 0.0015148600000000 ] - [ -0.0018015600000000, 0.0008892700000000, 0.0002725100000000 ] - [ 0.0000452300000000, -0.0001085700000000, 0.0009632300000000 ] - [ -0.0033781800000000, -0.0014016500000000, 0.0020279100000000 ] - [ -0.0008206200000000, 0.0038939500000000, 0.0023194700000000 ] - [ 0.0068188100000000, -0.0049107600000000, -0.3298687800000000 ] - [ -0.0000758300000000, 0.0001638000000000, 0.0018674200000000 ] - [ -0.0010164000000000, 0.0000890900000000, -0.0013505500000000 ] - [ -0.0011078600000000, -0.0010800200000000, 0.0046914200000000 ] - [ -0.0008871700000000, 0.0001809500000000, 0.0023437000000000 ] - [ -0.0045638800000000, -0.0070660300000000, -0.0138700100000000 ] - [ -0.0004084100000000, 0.0001233800000000, 0.0027406200000000 ] - [ -0.0014038100000000, 0.0002104200000000, -0.0019309900000000 ] - [ 0.0229996300000000, 0.0052075200000000, -0.0009747100000000 ] - [ -0.0004933700000000, -0.0001795200000000, 0.0012221700000000 ] - [ 0.0009120500000000, 0.0001865500000000, -0.0010964000000000 ] - [ -0.0018869100000000, 0.0049432500000000, 0.0113421000000000 ] - [ -0.0005410100000000, -0.0001456400000000, 0.0014358800000000 ] - [ 0.0033252300000000, 0.0019832200000000, -0.0040374200000000 ] - [ -0.0012340400000000, 0.0008126400000000, 0.0051694800000000 ] - [ 0.0021731100000000, -0.0010680600000000, 0.0002538400000000 ] - [ -0.0223010900000000, -0.0333859700000000, 0.0397188300000000 ] - [ 0.0004913400000000, 0.0000493500000000, 0.0013638000000000 ] - [ -0.0006995900000000, 0.0007140300000000, -0.0010827500000000 ] - [ 0.0033722900000000, 0.0000515500000000, 0.0072006500000000 ] - [ 0.0006048000000000, -0.0000341300000000, 0.0018402000000000 ] - [ -0.0028778300000000, -0.0087313500000000, 0.0012074200000000 ] - [ 0.0005870400000000, -0.0019331800000000, 0.0026301400000000 ] - [ -0.0017881500000000, -0.0003682700000000, -0.0016353900000000 ] - [ -0.0095783900000000, -0.0022371500000000, -0.0126012500000000 ] - [ 0.0002736200000000, 0.0004811900000000, 0.0014444900000000 ] - [ -0.0035697500000000, -0.0007927300000000, -0.0042814200000000 ] - [ -0.0009643900000000, -0.0009695600000000, 0.0081369500000000 ] - [ 0.0002214700000000, -0.0004208100000000, 0.0016622400000000 ] - [ -0.0019552800000000, -0.0006045300000000, -0.0043780400000000 ] - [ 0.0010940000000000, -0.0002991900000000, 0.0040301000000000 ] - [ -0.0046090500000000, 0.0065825800000000, -0.0117429800000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0029249900000000, -0.0007157600000000, -0.0009730500000000 ] - [ 0.0001218000000000, -0.0000332200000000, 0.0002314400000000 ] - [ -0.0032963600000000, 0.0009551800000000, -0.0003866800000000 ] - [ -0.0003235600000000, 0.0000693100000000, 0.0020271000000000 ] - [ 0.0000952000000000, 0.0000389300000000, 0.0001267300000000 ] - [ -0.0162716200000000, -0.0051173400000000, 0.0011981400000000 ] - [ -0.0000009600000000, -0.0005352100000000, 0.0060765000000000 ] - [ -0.0009484400000000, -0.0002978100000000, -0.0008793300000000 ] - [ 0.0003141800000000, -0.0004230000000000, -0.0023862400000000 ] - [ 0.0002516400000000, -0.0001362300000000, 0.0008856800000000 ] - [ 0.0012033800000000, -0.0009555600000000, -0.0069301400000000 ] - [ 0.0008320600000000, -0.0003669600000000, 0.0028979300000000 ] - [ 0.0002495900000000, 0.0001001600000000, 0.0006901300000000 ] - [ 0.0037660100000000, -0.0003144500000000, -0.0068746000000000 ] - [ 0.0013073500000000, 0.0010176700000000, 0.0056961000000000 ] - [ -0.0003638300000000, 0.0007226400000000, -0.0021878400000000 ] - [ 0.0000175900000000, -0.0018864700000000, 0.0021804800000000 ] - [ 0.0009466100000000, -0.0003377900000000, 0.0008121300000000 ] - [ -0.0001014900000000, -0.0001360800000000, 0.0006226400000000 ] - [ 0.0003347300000000, 0.0000794000000000, 0.0001227700000000 ] - [ 0.0006675000000000, 0.0003814800000000, 0.0008841800000000 ] - [ -0.0003126900000000, 0.0000584400000000, 0.0139553700000000 ] - [ 0.0036049700000000, -0.0004785400000000, 0.0032263800000000 ] - [ 0.0001097500000000, 0.0001029000000000, 0.0004166500000000 ] - [ -0.0013212800000000, -0.0005188600000000, -0.0002226700000000 ] - [ 0.0000163000000000, -0.0002961600000000, 0.0004849800000000 ] - [ -0.0398169600000000, -0.0553661000000000, -0.0527302200000000 ] - [ 0.0517752800000000, 0.0002590500000000, -0.0378174900000000 ] - [ 0.0001606000000000, 0.0002417200000000, 0.0001194400000000 ] - [ -0.0029017200000000, 0.0008230400000000, -0.0012885400000000 ] - [ -0.0004238100000000, -0.0003358400000000, 0.0029008000000000 ] - [ -0.0036007700000000, -0.0030554100000000, -0.0030218000000000 ] - [ 0.0005112600000000, -0.0023109300000000, -0.0092878200000000 ] - [ -0.0002152900000000, 0.0000319200000000, 0.0015690700000000 ] - [ -0.0006016800000000, -0.0007545100000000, -0.0019339100000000 ] - [ 0.0004658000000000, -0.0009643900000000, 0.0023017100000000 ] - [ -0.0000753400000000, -0.0000971600000000, 0.0011962700000000 ] - [ 0.0104077100000000, 0.0019228400000000, -0.1667357900000000 ] - [ 0.0011711500000000, 0.0013361400000000, 0.0039232800000000 ] - [ -0.0003832900000000, 0.0006260100000000, -0.0013956700000000 ] - [ -0.0000373400000000, 0.0036777000000000, -0.0023465000000000 ] - [ -0.0007144600000000, -0.0006837400000000, 0.0020912600000000 ] - [ 0.0004847700000000, -0.0012116200000000, -0.0019667600000000 ] - [ -0.0012864200000000, 0.0000601800000000, 0.0009316500000000 ] - [ 0.0008000100000000, -0.0002449900000000, -0.0006273700000000 ] - [ -0.0005667400000000, 0.0022003900000000, 0.0038460400000000 ] - [ 0.0033249600000000, 0.0035022200000000, 0.0000120100000000 ] - [ -0.0001689000000000, -0.0001430600000000, 0.0003530900000000 ] - [ -0.0003158200000000, 0.0002765000000000, -0.0004910700000000 ] - [ 0.0004372600000000, -0.0012828600000000, 0.0012991100000000 ] - [ -0.0026237600000000, -0.0172992700000000, 0.0025294200000000 ] - [ 0.0001921300000000, 0.0000303900000000, 0.0005086300000000 ] - [ -0.0010419700000000, -0.0006407000000000, -0.0026346700000000 ] - [ 0.0006185000000000, -0.0003288300000000, 0.0037776400000000 ] - [ 0.0004892800000000, 0.0008422500000000, -0.0064222700000000 ] - [ -0.0000699900000000, -0.0000530400000000, 0.0007174700000000 ] - [ -0.0009074800000000, -0.0003039000000000, 0.0014406900000000 ] - [ 0.0000630400000000, 0.0002971600000000, -0.0004669400000000 ] - [ -0.0006638300000000, 0.0002495100000000, 0.0004445000000000 ] - [ -0.0182463700000000, 0.0415006600000000, -0.0340392400000000 ] - [ 0.0009024200000000, -0.0001743200000000, -0.0000329800000000 ] - [ -0.0018973900000000, 0.0005436600000000, 0.0013886200000000 ] - [ 0.0015561700000000, -0.0018216000000000, -0.0014116000000000 ] - [ -0.0011218800000000, 0.0001842100000000, 0.0008561900000000 ] - [ -0.0030771600000000, -0.0002699900000000, 0.0029142400000000 ] - [ 0.0006765800000000, 0.0000746200000000, -0.0001410400000000 ] - [ -0.0009022000000000, -0.0002626000000000, 0.0007750000000000 ] - [ 0.0001909600000000, 0.0004716100000000, 0.0017181600000000 ] - [ -0.0009399600000000, 0.0003586600000000, 0.0006552800000000 ] - [ -0.0003563100000000, -0.0002045000000000, -0.0005802100000000 ] - [ -0.0055862900000000, -0.0043373100000000, -0.0032831200000000 ] - [ -0.0010121800000000, 0.0006222800000000, -0.0014623900000000 ] - [ 0.0011863000000000, -0.0008882100000000, -0.0016680300000000 ] - [ 0.0005682500000000, 0.0001077300000000, 0.0004313900000000 ] - [ 0.0027841600000000, 0.0014148100000000, -0.0006182300000000 ] - [ 0.0014361300000000, -0.0039332700000000, -0.0037105400000000 ] - [ -0.0053717800000000, 0.0071089200000000, 0.3165172800000000 ] - [ 0.0010880700000000, -0.0000363500000000, -0.0015687000000000 ] - [ 0.0000120800000000, -0.0002214800000000, 0.0016567400000000 ] - [ 0.0021061100000000, 0.0009512800000000, -0.0050003000000000 ] - [ 0.0019121600000000, -0.0003132800000000, -0.0020324000000000 ] - [ 0.0035661200000000, 0.0068543800000000, 0.0135141400000000 ] - [ 0.0014062300000000, 0.0000067700000000, -0.0030496400000000 ] - [ 0.0004036200000000, -0.0000804800000000, 0.0022216400000000 ] - [ -0.0225901900000000, -0.0054995100000000, 0.0003507500000000 ] - [ 0.0000924800000000, -0.0000700200000000, -0.0005071100000000 ] - [ -0.0005049300000000, 0.0000634700000000, 0.0017732700000000 ] - [ 0.0014825200000000, -0.0047196100000000, -0.0120711400000000 ] - [ 0.0001404700000000, 0.0003923000000000, -0.0007378300000000 ] - [ -0.0028923300000000, -0.0017181900000000, 0.0033405700000000 ] - [ 0.0008238600000000, -0.0010577200000000, -0.0058640400000000 ] - [ -0.0017525500000000, 0.0007999300000000, 0.0004531100000000 ] - [ 0.0222133600000000, 0.0328131900000000, -0.0389567400000000 ] - [ -0.0004476000000000, -0.0006057900000000, -0.0017387300000000 ] - [ 0.0006561900000000, -0.0001555400000000, 0.0007138700000000 ] - [ -0.0034069600000000, 0.0005099000000000, -0.0068290900000000 ] - [ -0.0005599800000000, 0.0005928000000000, -0.0022165800000000 ] - [ 0.0028147100000000, 0.0092575600000000, -0.0008341300000000 ] - [ -0.0005613700000000, 0.0013888200000000, -0.0022342900000000 ] - [ 0.0017425000000000, -0.0001892100000000, 0.0012663800000000 ] - [ 0.0082741700000000, 0.0033841500000000, 0.0124197200000000 ] - [ 0.0010173900000000, 0.0006703000000000, -0.0012913600000000 ] - [ 0.0022538300000000, -0.0003672600000000, 0.0044051500000000 ] - [ 0.0022778300000000, -0.0001875800000000, -0.0083426300000000 ] - [ 0.0010704200000000, -0.0007265600000000, -0.0015153800000000 ] - [ 0.0006680400000000, -0.0005544500000000, 0.0042098700000000 ] - [ 0.0001867400000000, 0.0014766800000000, -0.0041766500000000 ] - [ 0.0032579100000000, -0.0054312700000000, 0.0118427200000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035917800000000, -0.0012118500000000, 0.0019974600000000 ] - [ -0.0012763200000000, -0.0001499200000000, -0.0006616500000000 ] - [ -0.0058439800000000, 0.0003583300000000, 0.0007991400000000 ] - [ 0.0021728000000000, 0.0003437400000000, 0.0004612500000000 ] - [ -0.0010975400000000, 0.0001911700000000, -0.0006409800000000 ] - [ 0.0090665100000000, -0.0000208400000000, 0.0053417000000000 ] - [ 0.0048818000000000, -0.0017786100000000, 0.0022755100000000 ] - [ -0.0035517100000000, -0.0000025300000000, 0.0003513500000000 ] - [ 0.0009881500000000, -0.0011936700000000, 0.0008318700000000 ] - [ -0.0002050700000000, 0.0004233100000000, -0.0009568200000000 ] - [ -0.0032907400000000, 0.0004544900000000, -0.0026117600000000 ] - [ 0.0006559500000000, -0.0000970000000000, 0.0000077500000000 ] - [ -0.0001015400000000, -0.0002505600000000, -0.0005354600000000 ] - [ 0.0832747800000000, -0.0490668800000000, -0.0648372800000000 ] - [ 0.0005965200000000, -0.0001383000000000, 0.0001853600000000 ] - [ -0.0017872100000000, 0.0000505600000000, -0.0012335900000000 ] - [ 0.0008660000000000, 0.0004992100000000, -0.0018013300000000 ] - [ -0.0011323600000000, -0.0000691400000000, -0.0004566600000000 ] - [ -0.0031332700000000, 0.0005026200000000, -0.0006110000000000 ] - [ 0.0011031300000000, -0.0024620200000000, -0.0013401100000000 ] - [ -0.0008756900000000, 0.0000241300000000, -0.0001277800000000 ] - [ 0.0016623600000000, 0.0000728800000000, -0.0029810100000000 ] - [ 0.0304234700000000, -0.0214635800000000, 0.0221442900000000 ] - [ -0.0011298100000000, -0.0003510500000000, 0.0001545900000000 ] - [ -0.0011324900000000, -0.0006564100000000, 0.0009723400000000 ] - [ 0.0006031300000000, -0.0003331200000000, -0.0007633700000000 ] - [ 0.1829325800000000, 0.0046906200000000, 0.0203966000000000 ] - [ -0.0136411400000000, 0.0004869500000000, -0.0026248800000000 ] - [ 0.0006784000000000, 0.0003361100000000, -0.0006513300000000 ] - [ -0.0059132600000000, 0.0022417500000000, 0.0045950800000000 ] - [ -0.0004028500000000, -0.0006881800000000, 0.0015499100000000 ] - [ -0.0030346900000000, -0.0021948900000000, -0.0010087300000000 ] - [ 0.0011825100000000, -0.0018821400000000, -0.0029419300000000 ] - [ -0.0006179200000000, 0.0001164600000000, 0.0000447600000000 ] - [ -0.0035545500000000, -0.0005385200000000, 0.0001477100000000 ] - [ 0.0006393500000000, -0.0002649500000000, -0.0007003500000000 ] - [ -0.0004887100000000, -0.0001462600000000, 0.0000234100000000 ] - [ -0.0006626700000000, -0.0013839900000000, -0.0157484100000000 ] - [ 0.0009775800000000, 0.0000196200000000, -0.0029801000000000 ] - [ -0.0013314600000000, 0.0007885700000000, -0.0001589300000000 ] - [ -0.0028376700000000, 0.0025228400000000, -0.0008541700000000 ] - [ -0.0007782200000000, -0.0002989200000000, 0.0004819800000000 ] - [ 0.0026314800000000, -0.0026791700000000, 0.0010843900000000 ] - [ -0.0011487100000000, 0.0001036800000000, 0.0002204900000000 ] - [ -0.0007618100000000, 0.0001254500000000, -0.0005587400000000 ] - [ 0.0004545600000000, -0.0002310300000000, -0.0004887200000000 ] - [ 0.0270894400000000, 0.0247326100000000, 0.0165863100000000 ] - [ -0.0012523900000000, 0.0005042300000000, -0.0008040800000000 ] - [ -0.0029308800000000, -0.0010881500000000, -0.0000838000000000 ] - [ 0.0010768100000000, 0.0027145000000000, -0.0027597400000000 ] - [ 0.0025724600000000, 0.0023326000000000, -0.0020634800000000 ] - [ -0.0004998600000000, -0.0000371900000000, -0.0002247500000000 ] - [ -0.0027908600000000, 0.0002778600000000, -0.0013431200000000 ] - [ 0.0008415200000000, -0.0006503600000000, 0.0005704300000000 ] - [ 0.0113896800000000, -0.0058686400000000, 0.0032929000000000 ] - [ -0.0002610100000000, 0.0001512900000000, -0.0005275400000000 ] - [ 0.0001069600000000, -0.0002844200000000, -0.0003329300000000 ] - [ -0.0008856300000000, 0.0011158200000000, 0.0002752900000000 ] - [ -0.0010663100000000, 0.0000249300000000, 0.0000144100000000 ] - [ -0.0020122300000000, -0.0168038000000000, -0.0021939900000000 ] - [ -0.0029600800000000, -0.0011678700000000, 0.0010511100000000 ] - [ 0.0008284500000000, -0.0005241300000000, -0.0007608100000000 ] - [ 0.0081449400000000, -0.0023424400000000, 0.0017463900000000 ] - [ -0.0027514900000000, -0.0002187800000000, -0.0002255400000000 ] - [ 0.0012022000000000, 0.0006005900000000, -0.0009327700000000 ] - [ -0.0014390500000000, 0.0008148900000000, 0.0006695600000000 ] - [ -0.0022143400000000, 0.0002628400000000, 0.0000193500000000 ] - [ -0.0001590300000000, 0.0007920400000000, 0.0012571500000000 ] - [ 0.0025016300000000, -0.0056419300000000, 0.0010053000000000 ] - [ 0.0019682900000000, 0.0019528000000000, 0.0033424100000000 ] - [ 0.0008912300000000, 0.0006623400000000, 0.0011413100000000 ] - [ 0.0003856700000000, -0.0000977800000000, 0.0002309200000000 ] - [ -0.0010016800000000, -0.0003599300000000, -0.0014384400000000 ] - [ 0.0008177500000000, 0.0001606400000000, 0.0002717300000000 ] - [ 0.0013769800000000, 0.0006001100000000, -0.0004668300000000 ] - [ 0.0038022200000000, -0.0042713000000000, -0.0058008300000000 ] - [ 0.0363573800000000, 0.0322603000000000, 0.0226768800000000 ] - [ 0.0023303200000000, -0.0003411500000000, -0.0001443400000000 ] - [ 0.0015679200000000, -0.0014352500000000, -0.0005466000000000 ] - [ -0.0006315300000000, -0.0004889000000000, 0.0015434700000000 ] - [ 0.0029753900000000, 0.0004214200000000, -0.0001846100000000 ] - [ 0.0011152000000000, 0.0087685300000000, 0.0029674100000000 ] - [ -0.0003930200000000, 0.0006036700000000, 0.0008777900000000 ] - [ 0.0057406100000000, -0.0000414000000000, -0.0017871700000000 ] - [ -0.3553626300000000, 0.0256190000000000, 0.0152591700000000 ] - [ 0.0018559000000000, -0.0004048600000000, 0.0012791000000000 ] - [ 0.0028819000000000, -0.0001918300000000, 0.0015563300000000 ] - [ -0.0024814100000000, 0.0007465600000000, 0.0008245100000000 ] - [ 0.0025492600000000, -0.0009818300000000, 0.0025162200000000 ] - [ -0.0127440900000000, 0.0064461600000000, -0.0048067500000000 ] - [ -0.0020050900000000, -0.0000150900000000, 0.0003546200000000 ] - [ 0.0043034300000000, -0.0004284300000000, 0.0021399700000000 ] - [ -0.0112659400000000, -0.0059027300000000, 0.0115365100000000 ] - [ 0.0014580500000000, -0.0004391400000000, 0.0001209300000000 ] - [ 0.0043353300000000, 0.0015773000000000, 0.0000973100000000 ] - [ -0.0102628400000000, 0.0031778600000000, 0.0035234500000000 ] - [ 0.0016824000000000, 0.0004717200000000, 0.0002277000000000 ] - [ -0.0056136200000000, 0.0000088500000000, 0.0024322000000000 ] - [ -0.0042269900000000, -0.0012719400000000, 0.0013637900000000 ] - [ 0.0085252000000000, 0.0002291700000000, -0.0001109100000000 ] - [ -0.0015378700000000, 0.0109942400000000, -0.0320484800000000 ] - [ 0.0012869500000000, 0.0003990800000000, 0.0007312900000000 ] - [ 0.0047558100000000, -0.0020418900000000, 0.0015460500000000 ] - [ 0.0010650100000000, -0.0001041900000000, -0.0016384700000000 ] - [ 0.0014228600000000, -0.0008276300000000, 0.0009142500000000 ] - [ -0.0017361800000000, 0.0027792500000000, -0.0031847400000000 ] - [ -0.0004303700000000, 0.0009387500000000, -0.0003330000000000 ] - [ 0.0100598400000000, -0.0036679300000000, 0.0029883300000000 ]- atom: 85 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0033074000000000, 0.0009826200000000, -0.0012547300000000 ] - [ 0.0010070500000000, -0.0000605200000000, -0.0000557400000000 ] - [ 0.0061309100000000, -0.0001462400000000, -0.0015294900000000 ] - [ -0.0024280700000000, -0.0001297900000000, 0.0002601600000000 ] - [ 0.0008327200000000, 0.0000193900000000, -0.0000772600000000 ] - [ -0.0087880500000000, 0.0002441200000000, -0.0046042900000000 ] - [ -0.0051128700000000, 0.0015505300000000, -0.0015280600000000 ] - [ 0.0038159400000000, -0.0002062600000000, -0.0010716200000000 ] - [ -0.0017490900000000, 0.0011888800000000, -0.0006933700000000 ] - [ 0.0009507400000000, -0.0004026300000000, 0.0008351700000000 ] - [ 0.0025423100000000, -0.0004780400000000, 0.0024838700000000 ] - [ 0.0000993200000000, 0.0000754600000000, 0.0001272200000000 ] - [ 0.0008493700000000, 0.0002256500000000, 0.0004060400000000 ] - [ -0.0853542900000000, 0.0508945600000000, 0.0678081100000000 ] - [ 0.0001594200000000, 0.0001642600000000, -0.0000449300000000 ] - [ 0.0010325400000000, -0.0000276600000000, 0.0010896600000000 ] - [ -0.0005875100000000, -0.0004407600000000, 0.0009797300000000 ] - [ 0.0008626200000000, 0.0001221400000000, 0.0012743000000000 ] - [ 0.0034359900000000, -0.0005678200000000, 0.0014472800000000 ] - [ -0.0013745500000000, 0.0023693700000000, 0.0004968500000000 ] - [ 0.0006008100000000, -0.0000848000000000, 0.0009508900000000 ] - [ -0.0013845100000000, -0.0001297900000000, 0.0021611900000000 ] - [ -0.0303313800000000, 0.0214214300000000, -0.0227812500000000 ] - [ 0.0014054800000000, 0.0004118100000000, 0.0006650100000000 ] - [ -0.0000068500000000, -0.0001429100000000, 0.0000964500000000 ] - [ 0.0005183500000000, -0.0004605400000000, -0.0003056000000000 ] - [ -0.1703306200000000, -0.0039938600000000, -0.0189664500000000 ] - [ 0.0125996200000000, 0.0003374400000000, 0.0015589900000000 ] - [ 0.0004394200000000, 0.0004555500000000, -0.0004138700000000 ] - [ 0.0047446900000000, -0.0014295600000000, -0.0035068500000000 ] - [ 0.0015339900000000, -0.0001075400000000, -0.0004814900000000 ] - [ 0.0019162600000000, 0.0013990500000000, -0.0000586100000000 ] - [ -0.0012545400000000, 0.0025028200000000, 0.0032522300000000 ] - [ 0.0006969900000000, 0.0005079000000000, -0.0003516300000000 ] - [ 0.0034941500000000, -0.0000951000000000, -0.0004879000000000 ] - [ -0.0005618500000000, -0.0003600100000000, 0.0010098300000000 ] - [ 0.0005682300000000, -0.0004769500000000, -0.0003362500000000 ] - [ 0.0005724600000000, 0.0007671000000000, 0.0160621900000000 ] - [ -0.0009028900000000, 0.0005917100000000, 0.0032498900000000 ] - [ 0.0012511700000000, -0.0001606000000000, -0.0001618500000000 ] - [ 0.0046934500000000, -0.0025317200000000, 0.0013197400000000 ] - [ -0.0010773800000000, 0.0002942600000000, -0.0009493500000000 ] - [ -0.0008070500000000, 0.0026854300000000, -0.0015394600000000 ] - [ -0.0007179500000000, -0.0001020200000000, 0.0002503600000000 ] - [ 0.0010581900000000, -0.0001209700000000, 0.0004734900000000 ] - [ -0.0007487100000000, 0.0002263200000000, 0.0005759700000000 ] - [ -0.0263848500000000, -0.0242661200000000, -0.0163278000000000 ] - [ 0.0009562100000000, -0.0005109700000000, 0.0007224300000000 ] - [ 0.0029482400000000, 0.0011068200000000, -0.0000576400000000 ] - [ -0.0010650300000000, -0.0026697000000000, 0.0028660700000000 ] - [ -0.0025655900000000, -0.0023266700000000, 0.0021946300000000 ] - [ 0.0005048200000000, 0.0000386700000000, 0.0000853000000000 ] - [ 0.0024582800000000, -0.0002814300000000, 0.0010676100000000 ] - [ -0.0005004100000000, 0.0006416500000000, -0.0002957300000000 ] - [ -0.0117791000000000, 0.0058185800000000, -0.0029576100000000 ] - [ 0.0005938800000000, -0.0001524800000000, 0.0002609200000000 ] - [ -0.0007631900000000, 0.0002811600000000, 0.0004818400000000 ] - [ 0.0015369500000000, -0.0011180000000000, -0.0004346300000000 ] - [ 0.0004125700000000, -0.0000206600000000, -0.0001669000000000 ] - [ 0.0026345100000000, 0.0167414500000000, 0.0023222900000000 ] - [ 0.0041684400000000, 0.0009583200000000, -0.0005126200000000 ] - [ -0.0020397500000000, 0.0003101900000000, 0.0002148500000000 ] - [ -0.0068975500000000, 0.0025583700000000, -0.0022874100000000 ] - [ 0.0015455300000000, 0.0004257000000000, 0.0007746000000000 ] - [ -0.0024042500000000, -0.0003884100000000, 0.0003844900000000 ] - [ 0.0026538100000000, -0.0006029700000000, -0.0001265200000000 ] - [ 0.0010064300000000, -0.0004736600000000, 0.0005256200000000 ] - [ 0.0012944600000000, 0.0000115800000000, -0.0001834200000000 ] - [ -0.0027951100000000, 0.0056923900000000, -0.0009538200000000 ] - [ -0.0016561600000000, -0.0019679000000000, -0.0034226200000000 ] - [ -0.0011943200000000, -0.0006612900000000, -0.0011926200000000 ] - [ -0.0000824300000000, 0.0000977600000000, -0.0001779100000000 ] - [ 0.0003921500000000, 0.0003609100000000, 0.0000410800000000 ] - [ -0.0002020400000000, -0.0001606700000000, 0.0011234400000000 ] - [ -0.0019895100000000, -0.0006007800000000, 0.0018647200000000 ] - [ -0.0031631100000000, 0.0042470200000000, 0.0043779500000000 ] - [ -0.0369676300000000, -0.0321161000000000, -0.0229135000000000 ] - [ -0.0013331200000000, 0.0004634700000000, 0.0004393900000000 ] - [ -0.0025460700000000, 0.0013139300000000, 0.0008713600000000 ] - [ 0.0016300000000000, 0.0003645800000000, -0.0018270500000000 ] - [ -0.0019817300000000, -0.0005478500000000, 0.0004920300000000 ] - [ -0.0021106400000000, -0.0088598900000000, -0.0032481200000000 ] - [ 0.0013937600000000, -0.0004764100000000, -0.0011845100000000 ] - [ -0.0067173800000000, 0.0001684700000000, 0.0021316900000000 ] - [ 0.3444484500000000, -0.0289743800000000, -0.0214020200000000 ] - [ -0.0022616900000000, 0.0001575300000000, -0.0005837500000000 ] - [ -0.0024708600000000, 0.0004370400000000, -0.0008661400000000 ] - [ 0.0020609300000000, -0.0004972500000000, -0.0015222400000000 ] - [ -0.0029599500000000, 0.0012481500000000, -0.0018591000000000 ] - [ 0.0131051200000000, -0.0061083300000000, 0.0041287500000000 ] - [ 0.0015866300000000, -0.0002302200000000, -0.0010410500000000 ] - [ -0.0038933200000000, 0.0001826600000000, -0.0014332200000000 ] - [ 0.0111895600000000, 0.0053294300000000, -0.0111443400000000 ] - [ -0.0014097500000000, -0.0001208100000000, -0.0004923400000000 ] - [ -0.0043778800000000, -0.0010438700000000, -0.0004717700000000 ] - [ 0.0102198000000000, -0.0026469600000000, -0.0030923700000000 ] - [ -0.0016358700000000, 0.0000861600000000, -0.0006069200000000 ] - [ 0.0055399600000000, 0.0005441700000000, -0.0020575800000000 ] - [ 0.0042452100000000, 0.0007031500000000, -0.0009771200000000 ] - [ -0.0086055100000000, -0.0007847200000000, -0.0002524900000000 ] - [ 0.0003174900000000, -0.0098951400000000, 0.0319922000000000 ] - [ 0.0000210600000000, 0.0007424600000000, -0.0005888400000000 ] - [ -0.0060469900000000, 0.0008920800000000, -0.0013958300000000 ] - [ 0.0002289800000000, -0.0010352500000000, 0.0014744500000000 ] - [ -0.0001122500000000, -0.0003111100000000, -0.0007834100000000 ] - [ 0.0004937400000000, -0.0038991000000000, 0.0030123700000000 ] - [ 0.0017076800000000, 0.0002048400000000, 0.0001889700000000 ] - [ -0.0113682500000000, 0.0048387000000000, -0.0028326400000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027310800000000, -0.0033852100000000, 0.0046758800000000 ] - [ 0.0001930300000000, -0.0001326400000000, -0.0002069400000000 ] - [ 0.0004236100000000, 0.0005714700000000, -0.0005254700000000 ] - [ 0.0010623100000000, -0.0019631400000000, -0.0014498400000000 ] - [ -0.0000972900000000, -0.0001245800000000, -0.0001980400000000 ] - [ -0.0004163100000000, 0.0049431700000000, -0.0000019400000000 ] - [ -0.0087700500000000, -0.0002886300000000, 0.0067370200000000 ] - [ -0.0000185100000000, -0.0000355700000000, -0.0003863300000000 ] - [ -0.0018963900000000, -0.0082300900000000, 0.0039154200000000 ] - [ 0.0009951500000000, 0.0003122000000000, 0.0000592000000000 ] - [ -0.0004189100000000, 0.0001887100000000, -0.0001085500000000 ] - [ 0.0004359800000000, -0.0006653400000000, 0.0005019800000000 ] - [ 0.0001935700000000, -0.0006943100000000, -0.0005070500000000 ] - [ -0.0454743200000000, 0.0592332500000000, 0.0455761500000000 ] - [ 0.0000506900000000, -0.0000224900000000, 0.0014827700000000 ] - [ -0.0001610000000000, 0.0001087700000000, 0.0001998700000000 ] - [ 0.0008524200000000, -0.0004326100000000, 0.0012131700000000 ] - [ -0.0000368800000000, 0.0000851400000000, 0.0006573400000000 ] - [ 0.0007598500000000, 0.0010794900000000, 0.0001726100000000 ] - [ 0.0000099300000000, -0.0118947100000000, -0.0079987300000000 ] - [ -0.0001286400000000, -0.0001891700000000, 0.0008597700000000 ] - [ 0.0000591200000000, 0.0005870500000000, 0.0004706200000000 ] - [ -0.0231310700000000, 0.0678643800000000, -0.0599423200000000 ] - [ -0.0006865300000000, -0.0008448300000000, -0.0001892500000000 ] - [ -0.0031442400000000, -0.0020049400000000, 0.0019179300000000 ] - [ 0.0016467800000000, -0.0004639700000000, 0.0003777100000000 ] - [ 0.0030498800000000, 0.0168724200000000, 0.0027569900000000 ] - [ -0.0009071800000000, 0.0005182400000000, -0.0005157800000000 ] - [ 0.0005262100000000, 0.0003542400000000, -0.0006001300000000 ] - [ 0.0032002000000000, -0.0008733400000000, -0.0037999300000000 ] - [ -0.0011826300000000, 0.0003700000000000, 0.0006652500000000 ] - [ 0.0010459200000000, -0.0015522500000000, -0.0003965800000000 ] - [ 0.0012888500000000, -0.0013755800000000, 0.0009223400000000 ] - [ -0.0001452500000000, 0.0003061300000000, 0.0001723300000000 ] - [ 0.0017246900000000, 0.0000900400000000, -0.0003620200000000 ] - [ 0.0001321000000000, -0.0016776100000000, -0.0021379900000000 ] - [ 0.0000162900000000, -0.0002797400000000, -0.0000543100000000 ] - [ -0.0005677700000000, 0.0004072900000000, -0.0012636000000000 ] - [ 0.0015285500000000, 0.0047270000000000, 0.0104129900000000 ] - [ -0.0006080900000000, -0.0003774100000000, -0.0004764200000000 ] - [ 0.0010623500000000, 0.0010363300000000, 0.0002328500000000 ] - [ -0.0014791900000000, -0.0011189800000000, -0.0000727200000000 ] - [ -0.0070372200000000, 0.0038639100000000, 0.0037250800000000 ] - [ -0.0006949900000000, -0.0005069600000000, 0.0004541900000000 ] - [ 0.0001780400000000, 0.0003667100000000, 0.0001003300000000 ] - [ -0.0002142800000000, -0.0007006300000000, 0.0006888400000000 ] - [ 0.0262040100000000, 0.1308461200000000, 0.0649157000000000 ] - [ 0.0005415200000000, -0.0008017300000000, 0.0002489100000000 ] - [ -0.0010883500000000, 0.0011855200000000, -0.0001065500000000 ] - [ -0.0006402400000000, -0.0099354000000000, 0.0028202400000000 ] - [ 0.0018048000000000, 0.0017802000000000, 0.0012832300000000 ] - [ -0.0000128800000000, -0.0002578200000000, 0.0000825500000000 ] - [ -0.0001898900000000, 0.0004152500000000, -0.0000510300000000 ] - [ -0.0002734000000000, -0.0017991200000000, 0.0010552800000000 ] - [ -0.0113795900000000, 0.0001986500000000, 0.0244230600000000 ] - [ 0.0002338800000000, -0.0005037500000000, -0.0000129300000000 ] - [ -0.0003976800000000, 0.0020771200000000, 0.0010611400000000 ] - [ 0.0003436200000000, -0.0016249400000000, -0.0000690700000000 ] - [ -0.0005453800000000, 0.0005598300000000, -0.0001166300000000 ] - [ -0.0024711700000000, -0.0059983000000000, -0.0010929900000000 ] - [ 0.0012318800000000, 0.0003850000000000, 0.0000140800000000 ] - [ -0.0005237900000000, -0.0003692000000000, 0.0000814100000000 ] - [ 0.0109762300000000, -0.0095392800000000, 0.0041380400000000 ] - [ -0.0007012700000000, 0.0000780700000000, 0.0002482400000000 ] - [ -0.0013529000000000, -0.0003865200000000, 0.0010796100000000 ] - [ -0.0001777600000000, 0.0001283300000000, 0.0005048900000000 ] - [ -0.0007811800000000, -0.0003084600000000, 0.0001284200000000 ] - [ 0.0008116200000000, 0.0001336100000000, 0.0003095700000000 ] - [ -0.0055034600000000, 0.0077563100000000, 0.0008618700000000 ] - [ 0.0029605600000000, -0.0020730800000000, 0.0036357900000000 ] - [ -0.0002119500000000, 0.0003716000000000, -0.0001277400000000 ] - [ 0.0001167300000000, -0.0002548000000000, -0.0002786800000000 ] - [ -0.0001314400000000, 0.0008832400000000, -0.0009358500000000 ] - [ 0.0005422700000000, -0.0003860600000000, 0.0000611700000000 ] - [ -0.0001673300000000, 0.0003621200000000, 0.0009789800000000 ] - [ -0.0029581300000000, -0.0015710800000000, 0.0007052900000000 ] - [ 0.0150680100000000, 0.0044825500000000, 0.0051962700000000 ] - [ 0.0004525000000000, -0.0002163200000000, 0.0002095100000000 ] - [ 0.0021959000000000, 0.0017168100000000, 0.0002204700000000 ] - [ 0.0000228200000000, -0.0008336600000000, -0.0049719900000000 ] - [ 0.0013400300000000, -0.0004948200000000, -0.0001083700000000 ] - [ -0.0051082400000000, 0.0111790800000000, -0.0019867400000000 ] - [ 0.0001924200000000, -0.0010648400000000, 0.0007869500000000 ] - [ -0.0036446100000000, 0.0005752200000000, 0.0010830600000000 ] - [ 0.0298923400000000, -0.3055077300000000, -0.0730676200000000 ] - [ 0.0000775000000000, 0.0018400300000000, 0.0009412000000000 ] - [ 0.0005160300000000, -0.0000727200000000, -0.0002015000000000 ] - [ 0.0004159300000000, 0.0004765800000000, -0.0020731500000000 ] - [ -0.0013160600000000, 0.0000017400000000, 0.0001462400000000 ] - [ -0.0061177400000000, 0.0580751500000000, -0.0053772200000000 ] - [ -0.0003107000000000, 0.0014942000000000, -0.0023373600000000 ] - [ -0.0001054800000000, -0.0006493500000000, 0.0001856800000000 ] - [ -0.0012524100000000, -0.0052036700000000, -0.0007357000000000 ] - [ 0.0000296900000000, 0.0000074800000000, -0.0006555900000000 ] - [ 0.0012551800000000, 0.0006767400000000, -0.0001694100000000 ] - [ 0.0096472800000000, 0.0048974400000000, -0.0297689900000000 ] - [ -0.0001282600000000, 0.0005153900000000, -0.0005398000000000 ] - [ -0.0050488400000000, 0.0008732700000000, -0.0029136400000000 ] - [ -0.0008753800000000, 0.0103608100000000, 0.0082901200000000 ] - [ -0.0008224800000000, -0.0031004100000000, -0.0001304600000000 ] - [ 0.0084229600000000, -0.0293064300000000, 0.0084422800000000 ] - [ 0.0005448300000000, 0.0016866500000000, 0.0001190000000000 ] - [ -0.0014943300000000, -0.0016449600000000, -0.0001829700000000 ] - [ 0.0048901100000000, 0.0013842100000000, -0.0037466600000000 ] - [ -0.0003594300000000, 0.0001463200000000, -0.0002453300000000 ] - [ 0.0095975100000000, 0.0100440600000000, -0.0111917400000000 ] - [ 0.0001211300000000, 0.0028067500000000, 0.0007402600000000 ] - [ -0.0003073700000000, -0.0005481700000000, 0.0004425200000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024778400000000, 0.0031909000000000, -0.0039649500000000 ] - [ -0.0004533000000000, -0.0000745900000000, -0.0005272100000000 ] - [ -0.0001595200000000, -0.0003641300000000, -0.0002075400000000 ] - [ -0.0013124200000000, 0.0021786000000000, 0.0021918500000000 ] - [ -0.0001648200000000, 0.0003331300000000, -0.0005339500000000 ] - [ 0.0006713900000000, -0.0047602300000000, 0.0007400300000000 ] - [ 0.0085314400000000, 0.0000856100000000, -0.0060084400000000 ] - [ 0.0002740700000000, -0.0001729500000000, -0.0003416800000000 ] - [ 0.0011371200000000, 0.0082634600000000, -0.0037625200000000 ] - [ -0.0002423400000000, -0.0002828400000000, -0.0001984500000000 ] - [ -0.0003335600000000, -0.0002153500000000, -0.0000217000000000 ] - [ 0.0003258000000000, 0.0006454900000000, -0.0003661600000000 ] - [ 0.0005624400000000, 0.0006704500000000, 0.0003688600000000 ] - [ 0.0437080200000000, -0.0593748700000000, -0.0442933000000000 ] - [ 0.0007046400000000, 0.0000566900000000, -0.0013533100000000 ] - [ -0.0005995300000000, -0.0000816100000000, -0.0003441700000000 ] - [ -0.0005929900000000, 0.0004946600000000, -0.0020606300000000 ] - [ -0.0002301900000000, -0.0000284000000000, 0.0001629000000000 ] - [ -0.0004976600000000, -0.0011326800000000, 0.0006523400000000 ] - [ -0.0002735700000000, 0.0117460500000000, 0.0071885600000000 ] - [ -0.0001358800000000, 0.0001352400000000, -0.0000361700000000 ] - [ 0.0002065300000000, -0.0006417700000000, -0.0012894500000000 ] - [ 0.0219952200000000, -0.0663680300000000, 0.0561900300000000 ] - [ 0.0009560700000000, 0.0009028100000000, 0.0010194400000000 ] - [ 0.0020347000000000, 0.0012218000000000, -0.0008462800000000 ] - [ -0.0005184500000000, -0.0003252600000000, -0.0014609400000000 ] - [ -0.0028013200000000, -0.0172250800000000, -0.0034846000000000 ] - [ -0.0001699200000000, 0.0002948900000000, -0.0005620200000000 ] - [ 0.0006088100000000, 0.0004382700000000, -0.0004814000000000 ] - [ -0.0043521000000000, 0.0016777600000000, 0.0049152200000000 ] - [ 0.0023216000000000, -0.0011613500000000, 0.0004115100000000 ] - [ -0.0022017600000000, 0.0007538600000000, -0.0006833100000000 ] - [ -0.0013739200000000, 0.0020102200000000, -0.0006155000000000 ] - [ 0.0002206100000000, 0.0003241300000000, -0.0004901000000000 ] - [ -0.0018038000000000, -0.0007139300000000, 0.0000442900000000 ] - [ -0.0000617800000000, 0.0010560500000000, 0.0024434300000000 ] - [ 0.0000620000000000, -0.0003528900000000, -0.0002662700000000 ] - [ 0.0004985000000000, -0.0010123600000000, 0.0016351800000000 ] - [ -0.0014609100000000, -0.0041169700000000, -0.0101164100000000 ] - [ 0.0005433400000000, 0.0010058400000000, 0.0001587300000000 ] - [ 0.0007952500000000, -0.0010523400000000, 0.0002346800000000 ] - [ -0.0003732400000000, 0.0011220200000000, -0.0003910900000000 ] - [ 0.0089387600000000, -0.0038847400000000, -0.0042087400000000 ] - [ -0.0011606000000000, 0.0005115600000000, 0.0000061200000000 ] - [ 0.0001215700000000, -0.0003676600000000, -0.0001824700000000 ] - [ -0.0000836800000000, 0.0006964400000000, -0.0006120200000000 ] - [ -0.0276983800000000, -0.1379455500000000, -0.0691790800000000 ] - [ -0.0008377000000000, 0.0008054900000000, -0.0003241100000000 ] - [ 0.0010909800000000, -0.0011933800000000, -0.0000240700000000 ] - [ 0.0006432700000000, 0.0100018500000000, -0.0027246500000000 ] - [ -0.0018196900000000, -0.0018066100000000, -0.0011570900000000 ] - [ 0.0000142200000000, 0.0002629900000000, -0.0002165300000000 ] - [ -0.0001438300000000, -0.0004210800000000, -0.0002180000000000 ] - [ 0.0006102300000000, 0.0018030800000000, -0.0007900400000000 ] - [ 0.0111100500000000, -0.0003157600000000, -0.0243507600000000 ] - [ 0.0000970000000000, 0.0005073400000000, -0.0002558600000000 ] - [ -0.0002676300000000, -0.0020844900000000, -0.0009285100000000 ] - [ 0.0003184400000000, 0.0016372200000000, -0.0000723400000000 ] - [ -0.0001159700000000, -0.0005584400000000, -0.0000248300000000 ] - [ 0.0030797600000000, 0.0060394900000000, 0.0012149500000000 ] - [ -0.0000144700000000, -0.0006056500000000, 0.0005372400000000 ] - [ -0.0007053100000000, 0.0001570400000000, -0.0006363500000000 ] - [ -0.0097795200000000, 0.0098149300000000, -0.0046940400000000 ] - [ -0.0005191500000000, 0.0001400900000000, 0.0003011600000000 ] - [ 0.0001405100000000, 0.0006080300000000, -0.0016368000000000 ] - [ 0.0014059500000000, 0.0000915100000000, 0.0000429600000000 ] - [ -0.0004396200000000, 0.0000921200000000, 0.0004214500000000 ] - [ 0.0003199700000000, 0.0006609100000000, 0.0007707200000000 ] - [ 0.0051339100000000, -0.0077239200000000, -0.0008225600000000 ] - [ -0.0026497100000000, 0.0020826800000000, -0.0036858600000000 ] - [ -0.0000916100000000, -0.0003739700000000, 0.0000766300000000 ] - [ 0.0001872600000000, 0.0002579900000000, 0.0003336600000000 ] - [ -0.0004823100000000, -0.0008862400000000, -0.0004528900000000 ] - [ 0.0000682900000000, 0.0003894900000000, 0.0013402100000000 ] - [ -0.0004448400000000, -0.0003648600000000, 0.0004144500000000 ] - [ 0.0035745300000000, 0.0015915800000000, -0.0021064600000000 ] - [ -0.0160511700000000, -0.0045391300000000, -0.0055090400000000 ] - [ 0.0005442900000000, 0.0003449600000000, 0.0000925300000000 ] - [ -0.0032200300000000, -0.0018517900000000, 0.0000959100000000 ] - [ 0.0009759400000000, 0.0007112200000000, 0.0046870700000000 ] - [ -0.0003442500000000, 0.0003720000000000, 0.0004235900000000 ] - [ 0.0041578400000000, -0.0113149000000000, 0.0017146900000000 ] - [ 0.0008074600000000, 0.0012007100000000, -0.0010862400000000 ] - [ 0.0026557500000000, -0.0004550900000000, -0.0007864000000000 ] - [ -0.0247080200000000, 0.3116698800000000, 0.0791617500000000 ] - [ -0.0004870200000000, -0.0020920700000000, -0.0002454200000000 ] - [ -0.0001138200000000, 0.0003251900000000, 0.0008941700000000 ] - [ -0.0008250500000000, -0.0002259900000000, 0.0013817000000000 ] - [ 0.0009142300000000, 0.0002394700000000, 0.0005404100000000 ] - [ 0.0064378300000000, -0.0583989800000000, 0.0044368600000000 ] - [ -0.0000974500000000, -0.0017518600000000, 0.0016626800000000 ] - [ 0.0005082100000000, 0.0004046900000000, 0.0005159400000000 ] - [ 0.0012300100000000, 0.0046868700000000, 0.0010982600000000 ] - [ 0.0000127400000000, -0.0005649300000000, 0.0002873600000000 ] - [ -0.0013000700000000, -0.0001082800000000, -0.0002156600000000 ] - [ -0.0096528000000000, -0.0043235700000000, 0.0301129800000000 ] - [ 0.0001740200000000, 0.0000417600000000, 0.0001670900000000 ] - [ 0.0050410000000000, -0.0003121300000000, 0.0033129600000000 ] - [ 0.0009052800000000, -0.0109382200000000, -0.0079354700000000 ] - [ 0.0007903800000000, 0.0025501300000000, -0.0002501900000000 ] - [ -0.0097373000000000, 0.0306423000000000, -0.0086583500000000 ] - [ 0.0007524100000000, -0.0005363900000000, 0.0000364700000000 ] - [ 0.0002121400000000, 0.0005209300000000, 0.0003293000000000 ] - [ -0.0036095600000000, -0.0025399300000000, 0.0035986800000000 ] - [ 0.0016579700000000, -0.0012931600000000, 0.0003926000000000 ] - [ -0.0109600300000000, -0.0112879400000000, 0.0111210900000000 ] - [ 0.0011656900000000, -0.0016623900000000, -0.0008885100000000 ] - [ -0.0010040200000000, 0.0017168600000000, -0.0002937900000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0036896100000000, 0.0051887700000000, -0.0052017000000000 ] - [ -0.0010550800000000, -0.0002689500000000, -0.0017993500000000 ] - [ -0.0001845500000000, 0.0001670900000000, 0.0009984400000000 ] - [ 0.0024805100000000, 0.0006945900000000, -0.0003007200000000 ] - [ -0.0008357000000000, 0.0003955700000000, -0.0015636600000000 ] - [ -0.0052396300000000, -0.0008605400000000, -0.0075150000000000 ] - [ 0.0127109600000000, 0.0019970900000000, -0.0080556800000000 ] - [ -0.0001329400000000, 0.0001872500000000, 0.0006327500000000 ] - [ 0.0002365000000000, 0.0047060600000000, 0.0124579200000000 ] - [ -0.0012004500000000, 0.0005820200000000, -0.0008433900000000 ] - [ -0.0005016400000000, 0.0000968500000000, -0.0002540200000000 ] - [ 0.0005766900000000, 0.0009477100000000, -0.0023289200000000 ] - [ -0.0004153000000000, -0.0004016300000000, -0.0004540400000000 ] - [ -0.0749959800000000, 0.0580268700000000, 0.1029970800000000 ] - [ 0.0008151000000000, -0.0004855900000000, -0.0037972500000000 ] - [ -0.0003385900000000, 0.0000872500000000, -0.0000354100000000 ] - [ -0.0008571900000000, 0.0015041100000000, -0.0042661300000000 ] - [ -0.0001321500000000, -0.0004897400000000, -0.0015831100000000 ] - [ -0.0018665900000000, -0.0004100100000000, 0.0035670900000000 ] - [ 0.0000959300000000, -0.0020327900000000, 0.0014777400000000 ] - [ -0.0001739700000000, 0.0004072400000000, -0.0012249900000000 ] - [ -0.0013284900000000, -0.0016583400000000, -0.0055257600000000 ] - [ 0.0232803900000000, -0.0589735800000000, 0.0915243400000000 ] - [ -0.0008510900000000, 0.0002971400000000, 0.0027052500000000 ] - [ 0.0012330200000000, 0.0014537700000000, 0.0008374100000000 ] - [ -0.0014145200000000, -0.0001283900000000, -0.0032747900000000 ] - [ 0.0222503400000000, 0.0042830400000000, 0.0201368200000000 ] - [ -0.0028286900000000, 0.0005034900000000, -0.0001352600000000 ] - [ -0.0003837000000000, 0.0002489100000000, -0.0020370400000000 ] - [ 0.0055671800000000, -0.0033179300000000, -0.0034200700000000 ] - [ 0.0036658900000000, -0.0012709700000000, 0.0000372400000000 ] - [ -0.0006212800000000, -0.0006695500000000, 0.0003490900000000 ] - [ -0.0014578300000000, 0.0009996000000000, 0.0020540900000000 ] - [ 0.0005529800000000, 0.0006221800000000, -0.0016581100000000 ] - [ 0.0033210600000000, 0.0000817200000000, 0.0027035300000000 ] - [ -0.0005770800000000, 0.0006650800000000, -0.0030278900000000 ] - [ 0.0003771000000000, -0.0005914500000000, -0.0013757300000000 ] - [ -0.0032658300000000, -0.0010005200000000, 0.0014949200000000 ] - [ -0.0019147300000000, -0.0024767600000000, -0.0134158000000000 ] - [ 0.0007109100000000, -0.0001713800000000, 0.0020468000000000 ] - [ 0.0007276100000000, 0.0005329700000000, 0.0011326800000000 ] - [ 0.0005548900000000, 0.0010239400000000, -0.0005589800000000 ] - [ 0.0078865400000000, 0.0017894700000000, -0.0068857200000000 ] - [ -0.0013573300000000, 0.0002933900000000, -0.0010968400000000 ] - [ 0.0005336300000000, 0.0002356600000000, -0.0006533200000000 ] - [ 0.0000646500000000, 0.0000602700000000, -0.0024038600000000 ] - [ 0.0150224300000000, 0.0584044900000000, 0.0585247800000000 ] - [ -0.0008928300000000, 0.0004434300000000, 0.0004515800000000 ] - [ 0.0005156300000000, 0.0006620800000000, 0.0016702700000000 ] - [ 0.0005071300000000, 0.0088720100000000, -0.0058160600000000 ] - [ -0.0030452900000000, 0.0011989900000000, -0.0019680900000000 ] - [ -0.0000307500000000, 0.0000525300000000, -0.0008259200000000 ] - [ 0.0000363000000000, 0.0002559300000000, 0.0003227000000000 ] - [ 0.0012483600000000, 0.0016680300000000, -0.0030209300000000 ] - [ 0.0071950300000000, 0.0332668500000000, -0.0106378800000000 ] - [ -0.0001320700000000, 0.0003238400000000, -0.0009663700000000 ] - [ -0.0003004900000000, -0.0014881900000000, -0.0029079300000000 ] - [ 0.0018593600000000, -0.0012445200000000, -0.0000887400000000 ] - [ 0.0001232900000000, -0.0003716300000000, -0.0001446300000000 ] - [ -0.0001994400000000, -0.0032332200000000, 0.0021448500000000 ] - [ 0.0033279700000000, 0.0005689100000000, -0.0006584100000000 ] - [ 0.0002862400000000, -0.0005950700000000, -0.0028958300000000 ] - [ 0.0043141800000000, -0.0023538900000000, 0.0060088500000000 ] - [ -0.0005488700000000, 0.0002244300000000, 0.0005222500000000 ] - [ 0.0011786800000000, 0.0011510000000000, -0.0044669100000000 ] - [ 0.0021484500000000, -0.0001799800000000, -0.0001980000000000 ] - [ -0.0005961400000000, -0.0000960800000000, 0.0004697000000000 ] - [ 0.0016986600000000, 0.0008422800000000, 0.0003017000000000 ] - [ 0.0014817500000000, 0.0000231000000000, -0.0064818100000000 ] - [ 0.0049128000000000, 0.0028778300000000, 0.0022285100000000 ] - [ 0.0002383600000000, 0.0002223700000000, 0.0006677500000000 ] - [ 0.0001806600000000, 0.0000453400000000, 0.0012508900000000 ] - [ -0.0003601900000000, 0.0004954400000000, 0.0022149900000000 ] - [ -0.0002512700000000, -0.0001136300000000, 0.0031200800000000 ] - [ -0.0004196600000000, 0.0000545900000000, -0.0005534800000000 ] - [ -0.0030843600000000, 0.0009080300000000, -0.0026488100000000 ] - [ 0.0121146700000000, 0.0062161900000000, -0.0008949000000000 ] - [ -0.0004496800000000, 0.0002162700000000, 0.0010155000000000 ] - [ -0.0035030400000000, 0.0007318100000000, -0.0012830900000000 ] - [ 0.0013853100000000, 0.0001308700000000, 0.0115513800000000 ] - [ -0.0012554900000000, 0.0001643800000000, 0.0012463700000000 ] - [ -0.0000830900000000, 0.0020807900000000, -0.0038564800000000 ] - [ 0.0012880200000000, 0.0012763600000000, 0.0053714000000000 ] - [ -0.0086071800000000, 0.0012465700000000, 0.0000425100000000 ] - [ 0.0218335200000000, -0.0789425100000000, -0.3100753700000000 ] - [ 0.0007336400000000, -0.0007164800000000, -0.0006885000000000 ] - [ -0.0010146900000000, -0.0004239700000000, 0.0016182100000000 ] - [ -0.0013720100000000, 0.0018541000000000, 0.0068583000000000 ] - [ 0.0019832900000000, -0.0000725600000000, -0.0007512300000000 ] - [ -0.0042563400000000, 0.0050770800000000, -0.0317110000000000 ] - [ -0.0008991800000000, -0.0021225500000000, 0.0055989200000000 ] - [ -0.0015862700000000, 0.0000432700000000, 0.0020443600000000 ] - [ 0.0104689000000000, 0.0007661100000000, 0.0081314700000000 ] - [ 0.0003783500000000, -0.0002181700000000, 0.0021116800000000 ] - [ 0.0002031100000000, 0.0000913700000000, -0.0040614700000000 ] - [ -0.0105699200000000, -0.0131402300000000, 0.0446596300000000 ] - [ 0.0004545300000000, 0.0000421300000000, 0.0024258300000000 ] - [ 0.0071649300000000, -0.0037419100000000, 0.0045471700000000 ] - [ -0.0029695700000000, -0.0071961100000000, 0.0009421800000000 ] - [ -0.0008887900000000, -0.0015606100000000, -0.0064387100000000 ] - [ -0.0202747200000000, 0.0019089800000000, 0.0483773500000000 ] - [ 0.0018041000000000, 0.0003030900000000, 0.0020734700000000 ] - [ -0.0004079400000000, -0.0012685300000000, -0.0010368300000000 ] - [ -0.0070973000000000, -0.0025058500000000, 0.0066995500000000 ] - [ 0.0025986200000000, -0.0015070800000000, 0.0026741400000000 ] - [ -0.0119324200000000, -0.0231893600000000, 0.0034415800000000 ] - [ -0.0020582000000000, -0.0011564500000000, 0.0020526000000000 ] - [ 0.0003789900000000, -0.0001432800000000, -0.0007657900000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0039389100000000, -0.0053670900000000, 0.0059070500000000 ] - [ 0.0007996400000000, 0.0000574100000000, 0.0010707900000000 ] - [ 0.0004587900000000, 0.0000395100000000, -0.0017335000000000 ] - [ -0.0027290800000000, -0.0004811400000000, 0.0010143600000000 ] - [ 0.0005747100000000, -0.0001855800000000, 0.0008359200000000 ] - [ 0.0054845000000000, 0.0010495900000000, 0.0082062600000000 ] - [ -0.0130067600000000, -0.0022476400000000, 0.0088189200000000 ] - [ 0.0003981000000000, -0.0003966900000000, -0.0013607000000000 ] - [ -0.0009994500000000, -0.0046526800000000, -0.0122489200000000 ] - [ 0.0019625800000000, -0.0005584300000000, 0.0006980000000000 ] - [ -0.0002433100000000, -0.0001283900000000, 0.0001392400000000 ] - [ 0.0001739400000000, -0.0009745700000000, 0.0024563100000000 ] - [ 0.0011643600000000, 0.0003720000000000, 0.0003206900000000 ] - [ 0.0706002500000000, -0.0553976900000000, -0.0999730200000000 ] - [ -0.0000646600000000, 0.0005054100000000, 0.0039248800000000 ] - [ -0.0004202100000000, -0.0000666700000000, -0.0001021400000000 ] - [ 0.0011130500000000, -0.0014509400000000, 0.0034407100000000 ] - [ -0.0001306100000000, 0.0005360400000000, 0.0024023900000000 ] - [ 0.0021290900000000, 0.0003585100000000, -0.0027537400000000 ] - [ -0.0003622400000000, 0.0019342200000000, -0.0023254500000000 ] - [ -0.0000902100000000, -0.0004639100000000, 0.0020598100000000 ] - [ 0.0015849900000000, 0.0016026200000000, 0.0047002400000000 ] - [ -0.0250017400000000, 0.0629572900000000, -0.0964691100000000 ] - [ 0.0011080100000000, -0.0002559100000000, -0.0018956800000000 ] - [ -0.0023425000000000, -0.0022303400000000, 0.0002394300000000 ] - [ 0.0025402900000000, -0.0006631800000000, 0.0021998600000000 ] - [ -0.0217618400000000, -0.0045726700000000, -0.0210359300000000 ] - [ 0.0017614900000000, 0.0002917800000000, -0.0009204400000000 ] - [ 0.0015159200000000, 0.0005430000000000, 0.0009631100000000 ] - [ -0.0067112200000000, 0.0041037700000000, 0.0045486200000000 ] - [ -0.0025380000000000, 0.0004791800000000, 0.0010302000000000 ] - [ -0.0004909300000000, -0.0001128300000000, -0.0014152000000000 ] - [ 0.0013682000000000, -0.0003554400000000, -0.0016980200000000 ] - [ -0.0004785400000000, 0.0000047400000000, 0.0013396500000000 ] - [ -0.0034060700000000, -0.0007122000000000, -0.0030180100000000 ] - [ 0.0006500300000000, -0.0012770100000000, 0.0033283800000000 ] - [ -0.0002985500000000, -0.0000405200000000, 0.0010440100000000 ] - [ 0.0031637900000000, 0.0003611600000000, -0.0011179400000000 ] - [ 0.0019946800000000, 0.0030786400000000, 0.0137631000000000 ] - [ -0.0007837000000000, 0.0008025700000000, -0.0023660600000000 ] - [ 0.0011412000000000, -0.0005443500000000, -0.0006607100000000 ] - [ -0.0024181600000000, -0.0010215400000000, 0.0000853600000000 ] - [ -0.0059568200000000, -0.0017934500000000, 0.0063765600000000 ] - [ -0.0004997800000000, -0.0002951000000000, 0.0015592000000000 ] - [ -0.0002374300000000, -0.0002224200000000, 0.0005740700000000 ] - [ -0.0003635000000000, -0.0000597500000000, 0.0024848100000000 ] - [ -0.0150914000000000, -0.0599986000000000, -0.0585260800000000 ] - [ 0.0005909800000000, -0.0004292500000000, -0.0005450900000000 ] - [ -0.0005192900000000, -0.0006641600000000, -0.0018089700000000 ] - [ -0.0004960100000000, -0.0088175600000000, 0.0058921400000000 ] - [ 0.0030199500000000, -0.0011954500000000, 0.0020990300000000 ] - [ 0.0000294100000000, -0.0000474900000000, 0.0006903500000000 ] - [ -0.0003702400000000, -0.0002590600000000, -0.0005894000000000 ] - [ -0.0009116200000000, -0.0016760300000000, 0.0032891900000000 ] - [ -0.0073825900000000, -0.0330096100000000, 0.0108417500000000 ] - [ 0.0004678400000000, -0.0003226500000000, 0.0006926600000000 ] - [ -0.0003541000000000, 0.0014845400000000, 0.0030476300000000 ] - [ -0.0011997300000000, 0.0012435900000000, -0.0000532000000000 ] - [ -0.0007815000000000, 0.0003795100000000, -0.0000013100000000 ] - [ 0.0008673100000000, 0.0032857100000000, -0.0019824700000000 ] - [ -0.0021201200000000, -0.0007894800000000, 0.0012143500000000 ] - [ -0.0014971300000000, 0.0003763500000000, 0.0023365200000000 ] - [ -0.0030853100000000, 0.0025672700000000, -0.0065382800000000 ] - [ -0.0006740500000000, -0.0000075800000000, 0.0000228100000000 ] - [ -0.0023906000000000, -0.0009280300000000, 0.0039104700000000 ] - [ -0.0009201700000000, 0.0004031900000000, 0.0007532300000000 ] - [ -0.0006059800000000, -0.0001244700000000, 0.0000813000000000 ] - [ -0.0005771500000000, -0.0000555700000000, 0.0007658000000000 ] - [ -0.0017642300000000, -0.0000515000000000, 0.0065343500000000 ] - [ -0.0046327200000000, -0.0028970400000000, -0.0022824200000000 ] - [ -0.0005396500000000, -0.0002222400000000, -0.0007254900000000 ] - [ 0.0001263500000000, -0.0000460900000000, -0.0011980100000000 ] - [ -0.0002585700000000, -0.0004952600000000, -0.0036090100000000 ] - [ 0.0008579900000000, 0.0001141300000000, -0.0017198200000000 ] - [ -0.0001968300000000, -0.0000562400000000, 0.0019535800000000 ] - [ 0.0037010400000000, -0.0009106200000000, 0.0012715900000000 ] - [ -0.0131438900000000, -0.0061037200000000, 0.0004328500000000 ] - [ 0.0014522600000000, -0.0000884300000000, -0.0007134700000000 ] - [ 0.0024776000000000, -0.0008729800000000, 0.0015784400000000 ] - [ -0.0003858200000000, -0.0002684700000000, -0.0118628500000000 ] - [ 0.0022623300000000, -0.0002955400000000, -0.0009312500000000 ] - [ -0.0009285900000000, -0.0022359800000000, 0.0035225700000000 ] - [ -0.0002854900000000, -0.0011507400000000, -0.0056608900000000 ] - [ 0.0076090100000000, -0.0011163800000000, 0.0002319400000000 ] - [ -0.0148459500000000, 0.0731814400000000, 0.3110713400000000 ] - [ -0.0011301100000000, 0.0004697900000000, 0.0014022900000000 ] - [ 0.0014128400000000, 0.0006729600000000, -0.0009392900000000 ] - [ 0.0009727100000000, -0.0015974000000000, -0.0075522600000000 ] - [ -0.0023923300000000, 0.0003212900000000, 0.0014510100000000 ] - [ 0.0046809800000000, -0.0047345500000000, 0.0308581800000000 ] - [ 0.0004976000000000, 0.0018739200000000, -0.0062777300000000 ] - [ 0.0019860400000000, -0.0002907600000000, -0.0013524500000000 ] - [ -0.0104209600000000, -0.0012966100000000, -0.0077306500000000 ] - [ -0.0003409200000000, -0.0003365500000000, -0.0024861900000000 ] - [ -0.0002412400000000, 0.0004707200000000, 0.0036805500000000 ] - [ 0.0105194100000000, 0.0140205900000000, -0.0445142000000000 ] - [ -0.0004151400000000, 0.0005141900000000, -0.0028031300000000 ] - [ -0.0071508100000000, 0.0042642100000000, -0.0041726200000000 ] - [ 0.0029910500000000, 0.0066114600000000, -0.0005376600000000 ] - [ 0.0008519300000000, 0.0010067100000000, 0.0060695000000000 ] - [ 0.0185345400000000, -0.0005630800000000, -0.0480759200000000 ] - [ -0.0005171700000000, 0.0008550800000000, -0.0019143500000000 ] - [ -0.0008896200000000, 0.0001140400000000, 0.0011686200000000 ] - [ 0.0084207100000000, 0.0013607100000000, -0.0068717000000000 ] - [ -0.0013151200000000, 0.0003573900000000, -0.0025243200000000 ] - [ 0.0104996700000000, 0.0218225400000000, -0.0035209500000000 ] - [ 0.0033416500000000, 0.0023159800000000, -0.0021825200000000 ] - [ -0.0016902500000000, 0.0013185100000000, 0.0009025500000000 ]- atom: 93 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0091179400000000, -0.0008966300000000, 0.0016306000000000 ] - [ -0.0021861000000000, -0.0000870600000000, -0.0005986500000000 ] - [ -0.0032142700000000, 0.0000496900000000, 0.0005533700000000 ] - [ 0.0014320300000000, -0.0001965300000000, -0.0003355000000000 ] - [ -0.0016393400000000, 0.0000790400000000, -0.0004597500000000 ] - [ 0.1827915000000000, -0.0358543100000000, -0.0133128600000000 ] - [ 0.0019055200000000, 0.0000476200000000, -0.0005966800000000 ] - [ -0.0021324000000000, 0.0001962300000000, 0.0002134200000000 ] - [ -0.0001979100000000, -0.0042537100000000, -0.0024838300000000 ] - [ -0.0002372500000000, 0.0001212000000000, 0.0001661800000000 ] - [ -0.0051758000000000, 0.0004640900000000, 0.0007472400000000 ] - [ 0.0006896400000000, 0.0000360500000000, -0.0013900400000000 ] - [ -0.0000787500000000, -0.0000623100000000, 0.0000222400000000 ] - [ -0.0011534400000000, 0.0004948400000000, -0.0116778100000000 ] - [ -0.0003899200000000, -0.0017678400000000, -0.0056844000000000 ] - [ -0.0017362600000000, -0.0000162600000000, -0.0000294800000000 ] - [ 0.0020216800000000, 0.0024182200000000, -0.0030318200000000 ] - [ -0.0027038500000000, -0.0001173700000000, -0.0005985500000000 ] - [ -0.0007989000000000, 0.0000424600000000, -0.0002209000000000 ] - [ 0.0009000600000000, -0.0007246500000000, -0.0019212600000000 ] - [ -0.0014730300000000, -0.0000591400000000, 0.0001013900000000 ] - [ 0.0505530500000000, 0.0059220300000000, 0.0649085200000000 ] - [ 0.0018634300000000, 0.0008426400000000, -0.0031936600000000 ] - [ -0.0005610400000000, -0.0001061600000000, -0.0000641400000000 ] - [ -0.0022232700000000, -0.0018035800000000, 0.0007406800000000 ] - [ 0.0002777000000000, 0.0002067500000000, 0.0009350800000000 ] - [ 0.0096153700000000, 0.0040779300000000, 0.0042000100000000 ] - [ -0.0032315300000000, 0.0007048900000000, 0.0024800200000000 ] - [ 0.0005546600000000, 0.0000345900000000, 0.0000221700000000 ] - [ -0.0129046400000000, 0.0041951200000000, -0.0008111500000000 ] - [ -0.0003383400000000, -0.0001035600000000, -0.0001860500000000 ] - [ -0.0009098100000000, -0.0009013900000000, -0.0000861400000000 ] - [ 0.0006509000000000, 0.0019586600000000, 0.0014374300000000 ] - [ -0.0008613300000000, 0.0000824700000000, -0.0006419800000000 ] - [ -0.0030026800000000, -0.0011962600000000, -0.0027411300000000 ] - [ 0.0005394600000000, -0.0007477400000000, 0.0002325100000000 ] - [ -0.0006509400000000, -0.0000208700000000, -0.0004285100000000 ] - [ 0.0509157200000000, 0.0519908500000000, -0.0399643700000000 ] - [ 0.0006423100000000, 0.0006777300000000, 0.0002216400000000 ] - [ -0.0015481500000000, 0.0009496200000000, -0.0013257900000000 ] - [ -0.0005667000000000, 0.0011904200000000, 0.0010260700000000 ] - [ -0.0008914700000000, -0.0002799900000000, -0.0005111400000000 ] - [ -0.0043283400000000, -0.0064993600000000, -0.0020946200000000 ] - [ -0.0016775100000000, 0.0002087800000000, 0.0011961900000000 ] - [ -0.0023690100000000, 0.0006935000000000, 0.0001440400000000 ] - [ 0.0021043500000000, -0.0049879600000000, -0.0020251600000000 ] - [ 0.0018398500000000, -0.0002194000000000, -0.0035233900000000 ] - [ -0.0007486700000000, 0.0000473300000000, -0.0003320900000000 ] - [ -0.0015626600000000, -0.0002047500000000, -0.0005667400000000 ] - [ 0.0007090200000000, 0.0001571800000000, -0.0004373000000000 ] - [ 0.0391188800000000, -0.0535811100000000, -0.0198810200000000 ] - [ -0.0008200500000000, -0.0002900500000000, -0.0003862800000000 ] - [ -0.0018461400000000, 0.0009474800000000, 0.0002181300000000 ] - [ 0.0008945400000000, -0.0006462200000000, -0.0010931900000000 ] - [ -0.0004471500000000, -0.0136732700000000, -0.0104561800000000 ] - [ -0.0006177500000000, 0.0000248800000000, 0.0000466700000000 ] - [ 0.0003183800000000, -0.0007672900000000, 0.0016828600000000 ] - [ -0.0022684100000000, 0.0016877300000000, -0.0000812100000000 ] - [ -0.0007652100000000, 0.0001790100000000, -0.0002213200000000 ] - [ 0.0016667000000000, -0.0056412600000000, 0.0047774200000000 ] - [ -0.0055466200000000, -0.0015399500000000, 0.0012326700000000 ] - [ 0.0024431300000000, -0.0009632100000000, -0.0007495900000000 ] - [ 0.0052131900000000, -0.0023406100000000, 0.0004697000000000 ] - [ -0.0019826600000000, -0.0002547200000000, -0.0000766300000000 ] - [ 0.0080382700000000, 0.0004365000000000, -0.0003105100000000 ] - [ -0.0027709600000000, 0.0011445100000000, 0.0009572000000000 ] - [ -0.0017317400000000, 0.0001968300000000, -0.0000132400000000 ] - [ 0.0001987500000000, 0.0003220100000000, 0.0002956100000000 ] - [ 0.0004574400000000, -0.0005850600000000, 0.0012669500000000 ] - [ 0.0004803000000000, 0.0000786900000000, 0.0003548300000000 ] - [ 0.0030743700000000, 0.0040295400000000, 0.0005254200000000 ] - [ 0.0021876100000000, -0.0017074100000000, 0.0028330100000000 ] - [ 0.0009351800000000, -0.0045144200000000, -0.0041919800000000 ] - [ 0.0022102000000000, 0.0005200100000000, -0.0006849200000000 ] - [ 0.0003829900000000, 0.0002588600000000, 0.0002558600000000 ] - [ -0.0002906200000000, -0.0002390200000000, -0.0009496600000000 ] - [ -0.0020666400000000, 0.0014419400000000, -0.0223998200000000 ] - [ 0.0015709200000000, -0.0003747100000000, 0.0006225300000000 ] - [ 0.0038557100000000, -0.0014874200000000, 0.0008326700000000 ] - [ -0.0012806900000000, -0.0021528200000000, -0.0035340700000000 ] - [ 0.0021549200000000, 0.0001605200000000, 0.0007427200000000 ] - [ -0.0020381800000000, 0.0048568400000000, -0.0029849900000000 ] - [ -0.0007167300000000, 0.0022351200000000, -0.0007307300000000 ] - [ 0.0099534700000000, 0.0003109200000000, 0.0019139200000000 ] - [ -0.0109964700000000, -0.0013571900000000, 0.0100820900000000 ] - [ 0.0012310700000000, -0.0001319300000000, 0.0007086200000000 ] - [ 0.0045634000000000, -0.0011625200000000, 0.0001164500000000 ] - [ -0.0104242800000000, 0.0097641300000000, 0.0101682100000000 ] - [ 0.0014540200000000, -0.0000261900000000, 0.0007805200000000 ] - [ -0.0053610700000000, 0.0051621100000000, 0.0067912900000000 ] - [ -0.0044320800000000, 0.0007630300000000, 0.0026266200000000 ] - [ 0.0087947900000000, -0.0009356800000000, 0.0012259500000000 ] - [ -0.3541462900000000, 0.0268590200000000, 0.0028028600000000 ] - [ 0.0022898000000000, -0.0002188900000000, 0.0002165300000000 ] - [ 0.0031257700000000, 0.0000684800000000, 0.0008458100000000 ] - [ -0.0028522100000000, -0.0001661200000000, 0.0015709100000000 ] - [ 0.0030552400000000, 0.0006644100000000, 0.0011487900000000 ] - [ -0.0123161700000000, -0.0042940000000000, 0.0027528200000000 ] - [ -0.0023277600000000, 0.0000930200000000, 0.0012549700000000 ] - [ 0.0042894700000000, 0.0006948100000000, 0.0014049500000000 ] - [ 0.0459899900000000, 0.0096224500000000, 0.0292767900000000 ] - [ 0.0021716200000000, 0.0003132600000000, -0.0003131200000000 ] - [ 0.0019116800000000, -0.0020122000000000, -0.0008140400000000 ] - [ -0.0002008000000000, 0.0004284400000000, 0.0031827500000000 ] - [ 0.0027228700000000, -0.0008501100000000, -0.0005381800000000 ] - [ -0.0016079800000000, 0.0123881200000000, -0.0032018500000000 ] - [ 0.0001543700000000, 0.0010851700000000, 0.0015224700000000 ] - [ 0.0053147300000000, -0.0016075600000000, -0.0035989700000000 ]- atom: 93 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0088937000000000, 0.0006906100000000, -0.0009182700000000 ] - [ 0.0019167600000000, -0.0001285400000000, -0.0001261300000000 ] - [ 0.0034805300000000, 0.0001606900000000, -0.0012632100000000 ] - [ -0.0017007000000000, 0.0004129900000000, 0.0010573500000000 ] - [ 0.0013771600000000, 0.0001319300000000, -0.0002567400000000 ] - [ -0.1943383600000000, 0.0387459500000000, 0.0146270500000000 ] - [ -0.0021744200000000, -0.0002594000000000, 0.0013159700000000 ] - [ 0.0024015200000000, -0.0004076400000000, -0.0009301100000000 ] - [ -0.0005527600000000, 0.0042953700000000, 0.0026291400000000 ] - [ 0.0009919200000000, -0.0001043900000000, -0.0003013400000000 ] - [ 0.0043824400000000, -0.0004851800000000, -0.0008589400000000 ] - [ 0.0000673300000000, -0.0000522300000000, 0.0015340600000000 ] - [ 0.0008319600000000, 0.0000381600000000, -0.0001600100000000 ] - [ 0.0004062100000000, -0.0005142900000000, 0.0118273200000000 ] - [ 0.0011637900000000, 0.0017980500000000, 0.0058836600000000 ] - [ 0.0009898400000000, 0.0000370300000000, -0.0000997200000000 ] - [ -0.0017419800000000, -0.0023836800000000, 0.0022430600000000 ] - [ 0.0024198900000000, 0.0001675100000000, 0.0014021500000000 ] - [ 0.0010739500000000, -0.0001001100000000, 0.0010438900000000 ] - [ -0.0011737900000000, 0.0006752100000000, 0.0011110200000000 ] - [ 0.0012013400000000, 0.0000056200000000, 0.0007118100000000 ] - [ -0.0504702400000000, -0.0058296400000000, -0.0644488500000000 ] - [ -0.0021437500000000, -0.0007844600000000, 0.0023727600000000 ] - [ 0.0008386600000000, 0.0001616000000000, 0.0008803400000000 ] - [ 0.0011019700000000, 0.0010116300000000, 0.0003233200000000 ] - [ 0.0008483500000000, -0.0010046200000000, -0.0020058300000000 ] - [ -0.0084234400000000, -0.0043049400000000, -0.0047738400000000 ] - [ 0.0021588300000000, 0.0000696900000000, -0.0035549800000000 ] - [ 0.0005648800000000, 0.0007578000000000, -0.0010871000000000 ] - [ 0.0117125400000000, -0.0033777100000000, 0.0018631100000000 ] - [ 0.0014785700000000, -0.0006930900000000, 0.0012520100000000 ] - [ -0.0002009300000000, 0.0001137100000000, -0.0009800100000000 ] - [ -0.0007168800000000, -0.0013723200000000, -0.0011451300000000 ] - [ 0.0009472100000000, 0.0005441500000000, 0.0003238400000000 ] - [ 0.0029178800000000, 0.0005662400000000, 0.0024152100000000 ] - [ -0.0004589900000000, 0.0001240100000000, 0.0000813300000000 ] - [ 0.0007373400000000, -0.0006058100000000, 0.0001050400000000 ] - [ -0.0509317400000000, -0.0513770300000000, 0.0391688000000000 ] - [ -0.0005595000000000, -0.0000481600000000, 0.0000948400000000 ] - [ 0.0014726600000000, -0.0003244300000000, 0.0010135600000000 ] - [ 0.0024286900000000, -0.0011859500000000, -0.0005464200000000 ] - [ -0.0009610100000000, 0.0002787900000000, 0.0000442300000000 ] - [ 0.0061908200000000, 0.0064816700000000, 0.0016194000000000 ] - [ -0.0001809300000000, -0.0002067000000000, -0.0007288300000000 ] - [ 0.0026517100000000, -0.0006847500000000, -0.0002280200000000 ] - [ -0.0023961500000000, 0.0050140700000000, 0.0021200300000000 ] - [ -0.0015510400000000, 0.0002157100000000, 0.0036210600000000 ] - [ 0.0004571900000000, -0.0000429300000000, 0.0002482900000000 ] - [ 0.0015617800000000, 0.0002100000000000, 0.0004269700000000 ] - [ -0.0007028900000000, -0.0001630400000000, 0.0005821800000000 ] - [ -0.0395675100000000, 0.0531914300000000, 0.0198401300000000 ] - [ 0.0008286500000000, 0.0002914300000000, 0.0002405200000000 ] - [ 0.0015143700000000, -0.0009301800000000, -0.0004759300000000 ] - [ -0.0005590900000000, 0.0006473700000000, 0.0013688000000000 ] - [ 0.0001637800000000, 0.0137376100000000, 0.0107906600000000 ] - [ 0.0009538200000000, -0.0000210000000000, -0.0003175700000000 ] - [ -0.0009760700000000, 0.0007696000000000, -0.0015277700000000 ] - [ 0.0029144800000000, -0.0016747300000000, -0.0000793700000000 ] - [ 0.0001170100000000, -0.0001728200000000, 0.0000600000000000 ] - [ -0.0010212400000000, 0.0056779800000000, -0.0046538500000000 ] - [ 0.0067374400000000, 0.0013247300000000, -0.0006881900000000 ] - [ -0.0036665000000000, 0.0007592100000000, 0.0002116600000000 ] - [ -0.0040156100000000, 0.0025581200000000, -0.0010171400000000 ] - [ 0.0007709000000000, 0.0004615600000000, 0.0006159700000000 ] - [ -0.0092755200000000, -0.0002289600000000, -0.0002422100000000 ] - [ 0.0039816500000000, -0.0009273600000000, -0.0004121000000000 ] - [ 0.0005283800000000, -0.0004098200000000, 0.0005562300000000 ] - [ 0.0009364400000000, 0.0004793100000000, 0.0007721500000000 ] - [ -0.0007587200000000, 0.0005860900000000, -0.0012169500000000 ] - [ -0.0001737500000000, -0.0000786400000000, -0.0004094800000000 ] - [ -0.0033773300000000, -0.0039914800000000, -0.0005764100000000 ] - [ -0.0018906600000000, 0.0016974500000000, -0.0027582800000000 ] - [ -0.0015480200000000, 0.0045226100000000, 0.0028009900000000 ] - [ -0.0015957100000000, -0.0005192400000000, 0.0020828500000000 ] - [ -0.0009958700000000, -0.0002584600000000, 0.0011384600000000 ] - [ 0.0009028300000000, 0.0002406100000000, -0.0004468400000000 ] - [ 0.0010295000000000, -0.0012834900000000, 0.0221160900000000 ] - [ -0.0005782100000000, 0.0005003600000000, -0.0003219600000000 ] - [ -0.0048605000000000, 0.0013486300000000, -0.0005232400000000 ] - [ 0.0022944200000000, 0.0020250900000000, 0.0032465100000000 ] - [ -0.0011685800000000, -0.0002879500000000, -0.0004252800000000 ] - [ 0.0010256300000000, -0.0050089800000000, 0.0027089800000000 ] - [ 0.0017328200000000, -0.0021116500000000, 0.0004218600000000 ] - [ -0.0109381600000000, -0.0001700500000000, -0.0016157500000000 ] - [ 0.0114604500000000, 0.0011259300000000, -0.0108048000000000 ] - [ -0.0016339800000000, -0.0001166600000000, -0.0000085200000000 ] - [ -0.0041503900000000, 0.0013912700000000, 0.0005670700000000 ] - [ 0.0100618200000000, -0.0095433700000000, -0.0109286000000000 ] - [ -0.0018617300000000, 0.0002777300000000, -0.0000910700000000 ] - [ 0.0057972100000000, -0.0049354900000000, -0.0075285400000000 ] - [ 0.0040433900000000, -0.0010149300000000, -0.0033346500000000 ] - [ -0.0083342500000000, 0.0006770200000000, -0.0005076500000000 ] - [ 0.3667122800000000, -0.0313161000000000, -0.0030007400000000 ] - [ -0.0022425200000000, -0.0003331200000000, -0.0005814600000000 ] - [ -0.0031641200000000, 0.0004850800000000, -0.0012255900000000 ] - [ 0.0029042100000000, 0.0007249100000000, -0.0012007800000000 ] - [ -0.0030088400000000, -0.0001079400000000, -0.0015058500000000 ] - [ 0.0123247900000000, 0.0049199400000000, -0.0023626400000000 ] - [ 0.0023759900000000, -0.0006497200000000, -0.0008837400000000 ] - [ -0.0043249800000000, -0.0012469600000000, -0.0017826800000000 ] - [ -0.0477364900000000, -0.0083715000000000, -0.0294484700000000 ] - [ -0.0008720300000000, 0.0008443000000000, 0.0004681800000000 ] - [ -0.0032146900000000, 0.0008404200000000, 0.0009420700000000 ] - [ 0.0014953300000000, -0.0015884500000000, -0.0033537200000000 ] - [ -0.0014205000000000, -0.0002948100000000, 0.0006838700000000 ] - [ 0.0002986700000000, -0.0136040600000000, 0.0030793200000000 ] - [ 0.0011375200000000, 0.0000613100000000, -0.0016741000000000 ] - [ -0.0066127500000000, 0.0027636900000000, 0.0036902400000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0098850500000000, -0.0075360300000000, -0.0013128000000000 ] - [ -0.0003565300000000, -0.0001390100000000, -0.0004726100000000 ] - [ -0.0014257000000000, 0.0009367600000000, -0.0001711000000000 ] - [ 0.0000049300000000, -0.0002723700000000, 0.0005209800000000 ] - [ -0.0002169100000000, -0.0000504400000000, -0.0002324800000000 ] - [ -0.0340284700000000, 0.0272666100000000, 0.0047478700000000 ] - [ -0.0000940900000000, -0.0002205600000000, 0.0008240700000000 ] - [ 0.0001260800000000, -0.0001154800000000, -0.0005195000000000 ] - [ -0.0008109700000000, -0.0012906300000000, -0.0021182100000000 ] - [ 0.0003440200000000, -0.0000431800000000, 0.0000373500000000 ] - [ -0.0026321100000000, 0.0017057200000000, -0.0012043500000000 ] - [ 0.0010175300000000, -0.0016186800000000, 0.0031157200000000 ] - [ 0.0002289200000000, -0.0001057700000000, 0.0001076800000000 ] - [ 0.0011505800000000, 0.0031669600000000, 0.0002873900000000 ] - [ -0.0002445200000000, -0.0005028500000000, -0.0008619200000000 ] - [ 0.0006373500000000, -0.0005353900000000, -0.0005584100000000 ] - [ 0.0012694900000000, -0.0118017000000000, 0.0125812300000000 ] - [ -0.0007482600000000, 0.0003516400000000, -0.0002403200000000 ] - [ -0.0000803100000000, -0.0000188200000000, 0.0005869700000000 ] - [ -0.0001529500000000, -0.0004836200000000, -0.0011333000000000 ] - [ 0.0000039100000000, -0.0006109200000000, 0.0005991700000000 ] - [ 0.0061471000000000, 0.0223184500000000, 0.0176747900000000 ] - [ 0.0006204500000000, -0.0001332600000000, 0.0005221500000000 ] - [ 0.0000780600000000, 0.0000321900000000, 0.0003030000000000 ] - [ -0.0032001400000000, -0.0012187000000000, 0.0001615900000000 ] - [ 0.0006718900000000, -0.0000350200000000, -0.0005651400000000 ] - [ 0.0069342000000000, 0.0058317000000000, 0.0065996200000000 ] - [ -0.0086921700000000, 0.0023862500000000, 0.0058444100000000 ] - [ -0.0000326800000000, 0.0001599200000000, -0.0002096000000000 ] - [ 0.0007822900000000, 0.0000714900000000, 0.0006430800000000 ] - [ 0.0002626200000000, -0.0002016900000000, 0.0006596700000000 ] - [ -0.0004122700000000, -0.0018172500000000, -0.0018025600000000 ] - [ 0.0030456300000000, -0.0126596400000000, -0.0072846400000000 ] - [ 0.0000035200000000, 0.0004760600000000, -0.0001068000000000 ] - [ -0.0001626500000000, -0.0004040200000000, -0.0002827600000000 ] - [ 0.0000649500000000, -0.0004583000000000, 0.0007582800000000 ] - [ 0.0001930800000000, -0.0003651700000000, 0.0000746100000000 ] - [ 0.0518679100000000, 0.0903015500000000, -0.0604934800000000 ] - [ 0.0003438700000000, 0.0008425000000000, 0.0003727600000000 ] - [ -0.0004612800000000, 0.0003549200000000, -0.0006788000000000 ] - [ 0.0021932000000000, 0.0022491000000000, -0.0013566700000000 ] - [ -0.0009770200000000, -0.0004346700000000, 0.0000140500000000 ] - [ 0.0001021600000000, 0.0035699800000000, 0.0017072200000000 ] - [ -0.0009362200000000, -0.0003403100000000, 0.0002175200000000 ] - [ 0.0011201200000000, 0.0008774000000000, -0.0002183000000000 ] - [ -0.0008721900000000, -0.0056594300000000, -0.0024001700000000 ] - [ 0.0009131200000000, 0.0017411000000000, -0.0013380500000000 ] - [ -0.0002069600000000, -0.0002065300000000, 0.0000087400000000 ] - [ -0.0002578700000000, 0.0005435400000000, -0.0002236200000000 ] - [ 0.0001188900000000, -0.0007153700000000, 0.0001610300000000 ] - [ -0.0515534800000000, 0.1482561200000000, 0.0427850500000000 ] - [ -0.0001139300000000, -0.0004246800000000, -0.0001142900000000 ] - [ 0.0001474600000000, 0.0012919300000000, -0.0003846700000000 ] - [ 0.0001350000000000, -0.0012906200000000, -0.0002935400000000 ] - [ -0.0079820700000000, 0.0041989600000000, -0.0035532100000000 ] - [ 0.0001165100000000, -0.0001797300000000, -0.0000559800000000 ] - [ -0.0009009000000000, 0.0013349300000000, 0.0011604200000000 ] - [ 0.0001139700000000, -0.0010087600000000, -0.0001221000000000 ] - [ -0.0003472900000000, 0.0003442200000000, -0.0000169600000000 ] - [ 0.0001534800000000, -0.0097277300000000, 0.0034975200000000 ] - [ 0.0001838200000000, 0.0001924900000000, 0.0000451800000000 ] - [ -0.0019108100000000, -0.0011543700000000, 0.0013704100000000 ] - [ 0.0005734900000000, -0.0016397900000000, -0.0025662100000000 ] - [ -0.0007906400000000, 0.0000934800000000, 0.0003950600000000 ] - [ 0.0008121200000000, 0.0006691000000000, -0.0021539800000000 ] - [ 0.0003344100000000, 0.0001373300000000, 0.0002918400000000 ] - [ -0.0006126400000000, -0.0002287500000000, 0.0003897900000000 ] - [ 0.0009361700000000, 0.0004908600000000, 0.0009912100000000 ] - [ -0.0003040600000000, 0.0005010700000000, 0.0000674500000000 ] - [ 0.0002026600000000, -0.0001909800000000, -0.0000486800000000 ] - [ 0.0035342800000000, 0.0047234800000000, 0.0012297800000000 ] - [ -0.0013614600000000, -0.0014384100000000, -0.0024906400000000 ] - [ -0.0020123000000000, 0.0024320100000000, -0.0001268900000000 ] - [ 0.0004910200000000, -0.0003370900000000, 0.0005824000000000 ] - [ 0.0001773000000000, 0.0006974500000000, 0.0001657300000000 ] - [ 0.0003494300000000, -0.0007807200000000, -0.0007728300000000 ] - [ 0.0021827400000000, 0.0032912300000000, -0.0332626600000000 ] - [ 0.0001861600000000, -0.0000835300000000, -0.0001769700000000 ] - [ 0.0009558500000000, 0.0006851500000000, 0.0005869500000000 ] - [ -0.0003641200000000, -0.0031521000000000, 0.0000708300000000 ] - [ 0.0009085700000000, -0.0003931900000000, -0.0001537800000000 ] - [ -0.0004035400000000, 0.0110380000000000, 0.0088467100000000 ] - [ 0.0017317800000000, -0.0002928900000000, -0.0018133900000000 ] - [ -0.0010832300000000, 0.0004993300000000, 0.0002358500000000 ] - [ -0.0054048700000000, -0.0050578700000000, 0.0006870100000000 ] - [ -0.0000490100000000, 0.0001608300000000, 0.0002914400000000 ] - [ -0.0011056600000000, 0.0005225700000000, 0.0001514900000000 ] - [ 0.0026974400000000, 0.0046633000000000, 0.0132496900000000 ] - [ -0.0000132000000000, 0.0003618200000000, 0.0001063800000000 ] - [ 0.0004806400000000, 0.0007147800000000, 0.0036414700000000 ] - [ 0.0007749600000000, 0.0105278800000000, -0.0072136300000000 ] - [ 0.0007075300000000, -0.0029496500000000, 0.0016326500000000 ] - [ 0.0257428000000000, -0.3308139800000000, 0.0049167300000000 ] - [ -0.0000336800000000, 0.0002537100000000, -0.0005383400000000 ] - [ 0.0001868300000000, -0.0001873600000000, 0.0001259100000000 ] - [ -0.0004237100000000, 0.0006628200000000, -0.0007881100000000 ] - [ 0.0004085400000000, 0.0004251600000000, 0.0003771300000000 ] - [ 0.0046731600000000, 0.0607398400000000, -0.0052869100000000 ] - [ -0.0003499600000000, 0.0006713400000000, 0.0001538900000000 ] - [ 0.0009476800000000, -0.0008524200000000, -0.0000291800000000 ] - [ -0.0011751500000000, -0.0087780800000000, -0.0057929200000000 ] - [ 0.0010603000000000, 0.0012485300000000, -0.0002840500000000 ] - [ -0.0024274900000000, -0.0002440700000000, 0.0020147700000000 ] - [ 0.0008067700000000, -0.0001151900000000, -0.0000526900000000 ] - [ 0.0006724900000000, -0.0003032500000000, 0.0000366400000000 ] - [ 0.0099861600000000, -0.0006038200000000, 0.0043610000000000 ] - [ 0.0006155200000000, 0.0023429200000000, -0.0014514900000000 ] - [ 0.0033776000000000, -0.0071326200000000, 0.0017403300000000 ]- atom: 93 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0101633200000000, 0.0073323300000000, 0.0020559200000000 ] - [ 0.0000850000000000, -0.0000761000000000, -0.0002351500000000 ] - [ 0.0017162100000000, -0.0007222600000000, -0.0005429100000000 ] - [ -0.0002722400000000, 0.0004905000000000, 0.0001869700000000 ] - [ -0.0000610700000000, 0.0002637100000000, -0.0004722100000000 ] - [ 0.0348670700000000, -0.0275523400000000, -0.0040235400000000 ] - [ -0.0001846300000000, 0.0000113200000000, -0.0001193800000000 ] - [ 0.0001405200000000, -0.0000983500000000, -0.0001833700000000 ] - [ 0.0000648400000000, 0.0013055900000000, 0.0022590500000000 ] - [ 0.0004032800000000, 0.0000579500000000, -0.0001699400000000 ] - [ 0.0018902400000000, -0.0017161700000000, 0.0010745300000000 ] - [ -0.0002692800000000, 0.0016074100000000, -0.0029948900000000 ] - [ 0.0005213500000000, 0.0000898800000000, -0.0002456600000000 ] - [ -0.0019034300000000, -0.0031944500000000, -0.0001598800000000 ] - [ 0.0010084700000000, 0.0005393500000000, 0.0010478500000000 ] - [ -0.0013867100000000, 0.0005493500000000, 0.0004178100000000 ] - [ -0.0009911600000000, 0.0119109100000000, -0.0134231000000000 ] - [ 0.0004739800000000, -0.0002887600000000, 0.0010623900000000 ] - [ 0.0003583600000000, -0.0000374000000000, 0.0002297100000000 ] - [ -0.0001283300000000, 0.0004297800000000, 0.0003277900000000 ] - [ -0.0002788000000000, 0.0005504400000000, 0.0002275500000000 ] - [ -0.0061690400000000, -0.0227185100000000, -0.0192743500000000 ] - [ -0.0008935200000000, 0.0001914000000000, -0.0013496100000000 ] - [ 0.0002032000000000, 0.0000229900000000, 0.0005077600000000 ] - [ 0.0020935600000000, 0.0004179900000000, 0.0009042000000000 ] - [ 0.0004287600000000, -0.0007603700000000, -0.0004963800000000 ] - [ -0.0057373900000000, -0.0060412700000000, -0.0071391500000000 ] - [ 0.0076022800000000, -0.0016009500000000, -0.0069339000000000 ] - [ 0.0011626700000000, 0.0006349800000000, -0.0008494500000000 ] - [ -0.0019189000000000, 0.0007341700000000, 0.0004120500000000 ] - [ 0.0008734200000000, -0.0005957900000000, 0.0003991300000000 ] - [ -0.0006956500000000, 0.0010285600000000, 0.0007457000000000 ] - [ -0.0031354500000000, 0.0131783600000000, 0.0075978400000000 ] - [ 0.0000839000000000, 0.0001489400000000, -0.0001963900000000 ] - [ 0.0000780100000000, -0.0002236400000000, -0.0000327400000000 ] - [ 0.0000190800000000, -0.0001644400000000, -0.0004605400000000 ] - [ -0.0001010600000000, -0.0002675100000000, -0.0004077000000000 ] - [ -0.0495873900000000, -0.0885584900000000, 0.0575360700000000 ] - [ -0.0002521000000000, -0.0002097000000000, -0.0000347700000000 ] - [ 0.0003823800000000, 0.0002702600000000, 0.0003730600000000 ] - [ -0.0003401300000000, -0.0022644200000000, 0.0018274200000000 ] - [ -0.0008779900000000, 0.0004335700000000, -0.0004858700000000 ] - [ 0.0017543100000000, -0.0035808200000000, -0.0021854300000000 ] - [ -0.0009127400000000, 0.0003462400000000, 0.0002474800000000 ] - [ -0.0008264700000000, -0.0008827500000000, 0.0001340100000000 ] - [ 0.0005729600000000, 0.0056666600000000, 0.0024280400000000 ] - [ -0.0006232900000000, -0.0017464300000000, 0.0014332500000000 ] - [ -0.0000849100000000, 0.0002063300000000, -0.0000982700000000 ] - [ 0.0002497800000000, -0.0005404500000000, 0.0000756300000000 ] - [ -0.0001057700000000, 0.0007050900000000, -0.0000115600000000 ] - [ 0.0551734500000000, -0.1569543900000000, -0.0457368400000000 ] - [ 0.0001286700000000, 0.0004321400000000, -0.0000369000000000 ] - [ -0.0004744900000000, -0.0013038600000000, 0.0001248500000000 ] - [ 0.0001941700000000, 0.0013034400000000, 0.0005411200000000 ] - [ 0.0077151400000000, -0.0042265100000000, 0.0038548100000000 ] - [ 0.0002146500000000, 0.0001812800000000, -0.0002029700000000 ] - [ 0.0002557700000000, -0.0013731700000000, -0.0009964200000000 ] - [ 0.0005379700000000, 0.0010183100000000, -0.0000425700000000 ] - [ -0.0002991700000000, -0.0003230000000000, -0.0001490800000000 ] - [ 0.0004715200000000, 0.0097608800000000, -0.0033637000000000 ] - [ 0.0010247900000000, -0.0003908700000000, 0.0004869500000000 ] - [ 0.0007117200000000, 0.0009547000000000, -0.0019123200000000 ] - [ 0.0006181000000000, 0.0018493600000000, 0.0020333100000000 ] - [ -0.0004125800000000, 0.0000993100000000, 0.0001323500000000 ] - [ -0.0020249100000000, -0.0004368200000000, 0.0016351400000000 ] - [ 0.0008763200000000, 0.0000600700000000, 0.0002410300000000 ] - [ -0.0005765100000000, 0.0000216900000000, 0.0001475700000000 ] - [ 0.0001713000000000, 0.0003057600000000, 0.0000681900000000 ] - [ -0.0000007400000000, -0.0005030700000000, -0.0000153900000000 ] - [ 0.0001022600000000, 0.0001920800000000, -0.0000063600000000 ] - [ -0.0038028100000000, -0.0047169700000000, -0.0012888700000000 ] - [ 0.0016731700000000, 0.0014515600000000, 0.0025496600000000 ] - [ 0.0013775700000000, -0.0024340000000000, -0.0012514100000000 ] - [ 0.0001224000000000, 0.0003398400000000, 0.0008135000000000 ] - [ -0.0007899700000000, -0.0006988500000000, 0.0012310000000000 ] - [ 0.0002657700000000, 0.0007827800000000, -0.0006216400000000 ] - [ -0.0031220400000000, -0.0031144100000000, 0.0329324800000000 ] - [ 0.0008198000000000, 0.0002086400000000, 0.0004798500000000 ] - [ -0.0019757800000000, -0.0008181800000000, -0.0002808400000000 ] - [ 0.0013834000000000, 0.0030445100000000, -0.0003896300000000 ] - [ 0.0000871900000000, 0.0002679200000000, 0.0004697900000000 ] - [ -0.0005945800000000, -0.0111808000000000, -0.0091458000000000 ] - [ -0.0007370800000000, 0.0004376900000000, 0.0015098700000000 ] - [ 0.0000764500000000, -0.0003748600000000, 0.0000619300000000 ] - [ 0.0058258200000000, 0.0048304100000000, -0.0013733600000000 ] - [ -0.0003621700000000, -0.0004103300000000, 0.0004093900000000 ] - [ 0.0015153300000000, -0.0002655600000000, 0.0005330300000000 ] - [ -0.0031250200000000, -0.0045603000000000, -0.0139085100000000 ] - [ -0.0003970500000000, -0.0001154400000000, 0.0005829600000000 ] - [ -0.0000547400000000, -0.0004727900000000, -0.0043659600000000 ] - [ -0.0012032900000000, -0.0107740300000000, 0.0065927000000000 ] - [ -0.0003070300000000, 0.0027019000000000, -0.0009352300000000 ] - [ -0.0324262300000000, 0.3379068800000000, 0.0027612200000000 ] - [ 0.0000815900000000, -0.0008090400000000, 0.0001716600000000 ] - [ -0.0002336300000000, 0.0007480700000000, -0.0005020800000000 ] - [ 0.0004693900000000, -0.0001108200000000, 0.0011530900000000 ] - [ -0.0003629100000000, 0.0001286400000000, -0.0007551200000000 ] - [ -0.0045386700000000, -0.0606364600000000, 0.0054771200000000 ] - [ 0.0003945500000000, -0.0012313600000000, 0.0002184400000000 ] - [ -0.0009965600000000, 0.0002962700000000, -0.0003422000000000 ] - [ -0.0000721300000000, 0.0099806900000000, 0.0056684800000000 ] - [ 0.0002330300000000, -0.0000964300000000, 0.0004397100000000 ] - [ 0.0011289600000000, -0.0009037000000000, -0.0018733400000000 ] - [ 0.0004951700000000, -0.0010534200000000, -0.0001106900000000 ] - [ 0.0006273200000000, -0.0008508000000000, 0.0001069500000000 ] - [ -0.0113405500000000, -0.0005434500000000, -0.0045407700000000 ] - [ 0.0006864900000000, -0.0012033900000000, 0.0013202600000000 ] - [ -0.0046880900000000, 0.0082995400000000, -0.0015854400000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018043300000000, -0.0022835600000000, 0.0038021600000000 ] - [ 0.0001509800000000, -0.0002108900000000, -0.0000683700000000 ] - [ 0.0026757600000000, -0.0000396700000000, -0.0012871600000000 ] - [ 0.0009744300000000, -0.0007086700000000, -0.0022181700000000 ] - [ 0.0002515600000000, -0.0000266700000000, 0.0000723200000000 ] - [ -0.0071963200000000, 0.0051151500000000, 0.0258395400000000 ] - [ 0.0016920200000000, 0.0002352100000000, -0.0037197200000000 ] - [ 0.0016968700000000, -0.0003645400000000, -0.0010826100000000 ] - [ -0.0013860100000000, -0.0017668700000000, -0.0007767000000000 ] - [ 0.0009111300000000, 0.0000528600000000, -0.0015260900000000 ] - [ 0.0028144500000000, -0.0003741800000000, 0.0032313000000000 ] - [ 0.0000130100000000, -0.0010332900000000, -0.0010240900000000 ] - [ 0.0007354800000000, -0.0001684500000000, -0.0012195900000000 ] - [ -0.0033079900000000, 0.0005131100000000, 0.0015974600000000 ] - [ -0.0028250100000000, -0.0030858700000000, -0.0131365800000000 ] - [ 0.0006821800000000, -0.0001990300000000, 0.0017443700000000 ] - [ 0.0007467500000000, -0.0043060900000000, 0.0106708700000000 ] - [ -0.0015604600000000, 0.0003565900000000, 0.0031024500000000 ] - [ 0.0003528600000000, 0.0004993700000000, -0.0014184600000000 ] - [ -0.0001613100000000, -0.0011546600000000, -0.0039867000000000 ] - [ -0.0001822600000000, -0.0004019900000000, 0.0024963200000000 ] - [ 0.0662610700000000, 0.0192405400000000, 0.1597094300000000 ] - [ -0.0011145600000000, 0.0015910700000000, -0.0055673900000000 ] - [ 0.0002659000000000, -0.0004373800000000, -0.0011704600000000 ] - [ -0.0015578200000000, -0.0010259200000000, 0.0013487800000000 ] - [ 0.0039673900000000, -0.0007699100000000, -0.0010412500000000 ] - [ -0.0052844300000000, -0.0020644000000000, -0.0105594600000000 ] - [ 0.0066241900000000, -0.0006842400000000, -0.0047499600000000 ] - [ 0.0024428800000000, 0.0012256200000000, -0.0007509500000000 ] - [ 0.0008682200000000, 0.0005369000000000, 0.0017778900000000 ] - [ -0.0015627000000000, 0.0006001800000000, -0.0023331700000000 ] - [ 0.0016255500000000, 0.0006413600000000, -0.0007328300000000 ] - [ -0.0000311700000000, 0.0005359500000000, 0.0018016600000000 ] - [ -0.0012137100000000, 0.0000129400000000, -0.0007125800000000 ] - [ 0.0000419000000000, -0.0001705400000000, 0.0002157900000000 ] - [ 0.0000255200000000, 0.0007027600000000, -0.0026843900000000 ] - [ -0.0006826700000000, 0.0001197000000000, -0.0004801200000000 ] - [ -0.0399988200000000, -0.0608389900000000, 0.0733713400000000 ] - [ 0.0004058600000000, -0.0001358400000000, -0.0047458500000000 ] - [ -0.0001278200000000, 0.0002511800000000, -0.0000555600000000 ] - [ 0.0033342500000000, -0.0016811600000000, -0.0001602500000000 ] - [ -0.0020727500000000, -0.0005795100000000, -0.0024977800000000 ] - [ -0.0010318500000000, 0.0009947200000000, 0.0028446700000000 ] - [ -0.0000580200000000, -0.0005181400000000, 0.0000403600000000 ] - [ -0.0005473100000000, 0.0002875000000000, 0.0021131900000000 ] - [ -0.0000005800000000, -0.0164627400000000, -0.0032048100000000 ] - [ -0.0013930200000000, -0.0011930500000000, -0.0021477400000000 ] - [ -0.0003509700000000, -0.0000704800000000, -0.0010486100000000 ] - [ 0.0002435900000000, -0.0001430100000000, -0.0004609200000000 ] - [ 0.0004307700000000, -0.0002872700000000, -0.0017912400000000 ] - [ -0.0210315800000000, 0.0435222700000000, 0.0329010000000000 ] - [ -0.0004990900000000, -0.0004680100000000, 0.0003090600000000 ] - [ 0.0011504000000000, -0.0005361700000000, 0.0011489400000000 ] - [ -0.0003146500000000, -0.0028626100000000, -0.0041386600000000 ] - [ -0.0070890200000000, -0.0031699500000000, 0.0015839700000000 ] - [ 0.0005048000000000, -0.0001541800000000, -0.0009247200000000 ] - [ 0.0023153900000000, 0.0031481300000000, -0.0020388800000000 ] - [ 0.0003067200000000, -0.0002948100000000, 0.0004046700000000 ] - [ -0.0007623800000000, 0.0003956000000000, -0.0007025500000000 ] - [ 0.0006798700000000, 0.0064210200000000, -0.0040322100000000 ] - [ 0.0008613600000000, -0.0001681300000000, 0.0014691900000000 ] - [ 0.0010860700000000, -0.0014533500000000, -0.0006702900000000 ] - [ -0.0004976000000000, 0.0004675100000000, -0.0017731100000000 ] - [ -0.0014842000000000, -0.0003414600000000, -0.0009004700000000 ] - [ 0.0107954300000000, -0.0006630000000000, -0.0090970800000000 ] - [ 0.0003311500000000, 0.0002726400000000, 0.0011806000000000 ] - [ -0.0011610200000000, 0.0002181300000000, -0.0006866400000000 ] - [ -0.0000165100000000, -0.0000683000000000, -0.0006908000000000 ] - [ 0.0005712900000000, -0.0001394300000000, 0.0007377600000000 ] - [ 0.0001776200000000, -0.0000774700000000, 0.0012182600000000 ] - [ -0.0003400200000000, 0.0005657900000000, -0.0052999600000000 ] - [ 0.0049403000000000, -0.0041380400000000, 0.0016873500000000 ] - [ -0.0018601800000000, 0.0011782800000000, -0.0031077000000000 ] - [ 0.0000197400000000, -0.0001591900000000, -0.0005197800000000 ] - [ -0.0009519200000000, -0.0003244600000000, 0.0026233800000000 ] - [ -0.0002977700000000, 0.0004613800000000, 0.0021604100000000 ] - [ -0.0120083300000000, -0.0136989800000000, 0.0391290900000000 ] - [ 0.0015008400000000, -0.0003880800000000, 0.0017041900000000 ] - [ 0.0003519100000000, 0.0001593200000000, -0.0007379100000000 ] - [ -0.0083481800000000, -0.0049942600000000, 0.0068814300000000 ] - [ 0.0028399900000000, -0.0001550600000000, 0.0021859100000000 ] - [ -0.0029435700000000, -0.0056662500000000, 0.0008936400000000 ] - [ -0.0022621000000000, -0.0027568300000000, 0.0022761500000000 ] - [ -0.0003933900000000, -0.0001326800000000, -0.0012947900000000 ] - [ 0.0115071000000000, -0.0010428800000000, 0.0075708900000000 ] - [ 0.0000992000000000, 0.0003471500000000, 0.0026532300000000 ] - [ -0.0000834100000000, 0.0001482500000000, -0.0035264400000000 ] - [ -0.0033953000000000, 0.0301327000000000, 0.0444121100000000 ] - [ 0.0002111100000000, -0.0002309700000000, 0.0029596800000000 ] - [ 0.0024555400000000, 0.0032284000000000, 0.0040063200000000 ] - [ -0.0013763200000000, 0.0080012500000000, 0.0003938400000000 ] - [ 0.0001318900000000, -0.0001830300000000, -0.0059102600000000 ] - [ -0.0012446500000000, -0.0014764400000000, -0.3348833600000000 ] - [ 0.0004159700000000, 0.0000765600000000, -0.0018732700000000 ] - [ -0.0010608000000000, 0.0005913000000000, 0.0011523100000000 ] - [ -0.0013597700000000, 0.0012538000000000, 0.0077765600000000 ] - [ 0.0013479500000000, 0.0008447500000000, -0.0011617800000000 ] - [ 0.0025350700000000, 0.0057063800000000, -0.0149861800000000 ] - [ -0.0010441600000000, -0.0003106600000000, 0.0052774700000000 ] - [ -0.0016187200000000, -0.0004343900000000, 0.0011444000000000 ] - [ 0.0097601500000000, -0.0043989200000000, -0.0076944800000000 ] - [ -0.0008410600000000, 0.0006036400000000, 0.0011638800000000 ] - [ -0.0043825800000000, 0.0004435800000000, -0.0012152200000000 ] - [ 0.0016442500000000, 0.0018017300000000, 0.0104082600000000 ] - [ -0.0015708100000000, 0.0006284800000000, 0.0016119600000000 ] - [ 0.0038928200000000, 0.0031780600000000, -0.0043642600000000 ] - [ 0.0020042200000000, 0.0030067100000000, 0.0046539800000000 ] - [ -0.0089817400000000, 0.0037595500000000, -0.0008694000000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0020257400000000, 0.0020564400000000, -0.0030873900000000 ] - [ -0.0004007300000000, 0.0000004100000000, -0.0006543500000000 ] - [ -0.0024018400000000, 0.0002497400000000, 0.0005568500000000 ] - [ -0.0012437400000000, 0.0009211700000000, 0.0029459900000000 ] - [ -0.0005128800000000, 0.0002351500000000, -0.0007963600000000 ] - [ 0.0085815200000000, -0.0050582600000000, -0.0252136300000000 ] - [ -0.0019596800000000, -0.0004498500000000, 0.0044572500000000 ] - [ -0.0014337800000000, 0.0001551600000000, 0.0003541000000000 ] - [ 0.0006307700000000, 0.0018042300000000, 0.0009143100000000 ] - [ -0.0001537800000000, -0.0000280500000000, 0.0013905600000000 ] - [ -0.0035606400000000, 0.0003502600000000, -0.0033692200000000 ] - [ 0.0007431200000000, 0.0010113600000000, 0.0011631200000000 ] - [ 0.0000236200000000, 0.0001466800000000, 0.0010822500000000 ] - [ 0.0025720500000000, -0.0005339200000000, -0.0014890700000000 ] - [ 0.0035887700000000, 0.0031127700000000, 0.0133577600000000 ] - [ -0.0014345700000000, 0.0002201300000000, -0.0018880800000000 ] - [ -0.0004690700000000, 0.0043598300000000, -0.0114498700000000 ] - [ 0.0012946700000000, -0.0003025200000000, -0.0022835300000000 ] - [ -0.0000833000000000, -0.0005517000000000, 0.0022371500000000 ] - [ -0.0001096900000000, 0.0010985500000000, 0.0031611400000000 ] - [ -0.0000807300000000, 0.0003444400000000, -0.0016633600000000 ] - [ -0.0614483200000000, -0.0177310700000000, -0.1517706700000000 ] - [ 0.0008509000000000, -0.0015407700000000, 0.0047584800000000 ] - [ 0.0000077300000000, 0.0004923000000000, 0.0019850000000000 ] - [ 0.0004344100000000, 0.0002332900000000, -0.0002798000000000 ] - [ -0.0028169200000000, -0.0000278000000000, -0.0000301500000000 ] - [ 0.0064983400000000, 0.0018088700000000, 0.0100714200000000 ] - [ -0.0077302200000000, 0.0014591500000000, 0.0036413400000000 ] - [ -0.0013057700000000, -0.0004255300000000, -0.0003225200000000 ] - [ -0.0020143600000000, 0.0002701200000000, -0.0007093600000000 ] - [ 0.0026959700000000, -0.0013967400000000, 0.0034116800000000 ] - [ -0.0027487000000000, -0.0014300100000000, -0.0003451600000000 ] - [ -0.0000356300000000, 0.0000455300000000, -0.0015214600000000 ] - [ 0.0012910800000000, 0.0006102300000000, 0.0004006000000000 ] - [ -0.0001214700000000, -0.0004636900000000, -0.0005518700000000 ] - [ 0.0000535500000000, -0.0013267800000000, 0.0029967200000000 ] - [ 0.0007634600000000, -0.0007513200000000, 0.0001627100000000 ] - [ 0.0418366200000000, 0.0630404900000000, -0.0746713600000000 ] - [ -0.0003281800000000, 0.0007598500000000, 0.0050436000000000 ] - [ 0.0000519500000000, 0.0003783100000000, -0.0002690100000000 ] - [ -0.0014870400000000, 0.0016849100000000, 0.0006246200000000 ] - [ 0.0002157200000000, 0.0005813700000000, 0.0020304200000000 ] - [ 0.0028839400000000, -0.0010199700000000, -0.0033392800000000 ] - [ -0.0017943100000000, 0.0005156400000000, 0.0004260700000000 ] - [ 0.0008481000000000, -0.0002805700000000, -0.0021935600000000 ] - [ -0.0003011000000000, 0.0164217400000000, 0.0032518300000000 ] - [ 0.0016948700000000, 0.0012052300000000, 0.0022300400000000 ] - [ 0.0000569700000000, 0.0000649100000000, 0.0009637000000000 ] - [ -0.0002443800000000, 0.0001491100000000, 0.0003184700000000 ] - [ -0.0004304000000000, 0.0002879000000000, 0.0019281600000000 ] - [ 0.0211240900000000, -0.0435825200000000, -0.0322213700000000 ] - [ 0.0005063500000000, 0.0004747500000000, -0.0004451700000000 ] - [ -0.0014809600000000, 0.0005319100000000, -0.0014214500000000 ] - [ 0.0006386100000000, 0.0028599600000000, 0.0043986000000000 ] - [ 0.0068274900000000, 0.0032144600000000, -0.0013732000000000 ] - [ -0.0001696200000000, 0.0001529500000000, 0.0006554800000000 ] - [ -0.0029554100000000, -0.0031180400000000, 0.0021765900000000 ] - [ 0.0003438700000000, 0.0003036700000000, -0.0005529500000000 ] - [ 0.0001075800000000, -0.0003978700000000, 0.0005508500000000 ] - [ -0.0000429500000000, -0.0064095400000000, 0.0041344200000000 ] - [ 0.0003453000000000, -0.0000547900000000, -0.0009176000000000 ] - [ -0.0023058600000000, 0.0012429400000000, 0.0001292300000000 ] - [ 0.0017043300000000, -0.0002373500000000, 0.0012192900000000 ] - [ 0.0002774400000000, 0.0005578300000000, 0.0014478900000000 ] - [ -0.0120026100000000, 0.0008615100000000, 0.0084940600000000 ] - [ 0.0008887300000000, -0.0000538700000000, -0.0006310200000000 ] - [ -0.0000530700000000, -0.0004323900000000, 0.0012318900000000 ] - [ 0.0011482700000000, 0.0008642200000000, 0.0017625200000000 ] - [ -0.0008769700000000, 0.0001413600000000, -0.0006822300000000 ] - [ 0.0001234500000000, 0.0000763200000000, -0.0012708000000000 ] - [ 0.0000256200000000, -0.0005733300000000, 0.0052340200000000 ] - [ -0.0046150300000000, 0.0041329500000000, -0.0016307600000000 ] - [ 0.0012505400000000, -0.0011749000000000, 0.0016944900000000 ] - [ 0.0005929500000000, 0.0001593300000000, 0.0019095300000000 ] - [ 0.0003393800000000, 0.0003247000000000, -0.0012248100000000 ] - [ 0.0009182600000000, -0.0004654500000000, -0.0035604400000000 ] - [ 0.0112263300000000, 0.0141345900000000, -0.0395457400000000 ] - [ -0.0004945900000000, 0.0005180700000000, -0.0014061800000000 ] - [ -0.0013507200000000, -0.0002876700000000, 0.0010547600000000 ] - [ 0.0093003700000000, 0.0048431700000000, -0.0071456800000000 ] - [ -0.0018394200000000, 0.0000280200000000, -0.0018747200000000 ] - [ 0.0019489700000000, 0.0055132000000000, -0.0011490900000000 ] - [ 0.0032584100000000, 0.0028572000000000, -0.0025866500000000 ] - [ -0.0006023000000000, 0.0002577200000000, 0.0016014600000000 ] - [ -0.0111785400000000, 0.0007907700000000, -0.0082920100000000 ] - [ -0.0005099000000000, -0.0005945600000000, -0.0019476600000000 ] - [ 0.0004833500000000, 0.0001027200000000, 0.0042104000000000 ] - [ 0.0032233200000000, -0.0297461800000000, -0.0447578600000000 ] - [ -0.0006216900000000, 0.0004772300000000, -0.0022692700000000 ] - [ -0.0020348600000000, -0.0029966800000000, -0.0047088500000000 ] - [ 0.0009681100000000, -0.0082251500000000, -0.0010805500000000 ] - [ 0.0002689300000000, -0.0000665400000000, 0.0066036800000000 ] - [ -0.0069881900000000, -0.0036526100000000, 0.3274872100000000 ] - [ -0.0003802200000000, -0.0006349100000000, 0.0014931200000000 ] - [ 0.0010156100000000, -0.0000355400000000, -0.0015238700000000 ] - [ 0.0014132900000000, -0.0006835300000000, -0.0074032400000000 ] - [ -0.0013078000000000, -0.0002871000000000, 0.0007788700000000 ] - [ -0.0025790200000000, -0.0050536600000000, 0.0153013500000000 ] - [ 0.0010919700000000, -0.0002451600000000, -0.0048982300000000 ] - [ 0.0015726800000000, -0.0001198500000000, -0.0015113100000000 ] - [ -0.0110592500000000, 0.0055568900000000, 0.0076683700000000 ] - [ 0.0021261000000000, 0.0005497900000000, -0.0010134100000000 ] - [ 0.0030840000000000, -0.0015997400000000, 0.0013640300000000 ] - [ -0.0003339000000000, -0.0029635800000000, -0.0105680900000000 ] - [ 0.0028480500000000, -0.0017723500000000, -0.0014688300000000 ] - [ -0.0051871100000000, -0.0043664000000000, 0.0042762500000000 ] - [ -0.0007041700000000, -0.0018560400000000, -0.0047902000000000 ] - [ 0.0076897800000000, -0.0025976300000000, 0.0010285500000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0082887700000000, 0.0021422400000000, -0.0020108800000000 ] - [ -0.0004865500000000, 0.0002335000000000, 0.0012045200000000 ] - [ -0.0045471700000000, -0.0003105500000000, -0.0007139100000000 ] - [ -0.0004207800000000, 0.0000590000000000, 0.0006759200000000 ] - [ -0.0003018700000000, -0.0000826500000000, 0.0005625100000000 ] - [ 0.0735327500000000, 0.0279041200000000, 0.0565390400000000 ] - [ -0.0003839600000000, -0.0001834200000000, 0.0006434300000000 ] - [ -0.0026186900000000, -0.0004972400000000, -0.0005451800000000 ] - [ 0.0075932000000000, 0.0093362100000000, 0.0004343800000000 ] - [ 0.0008822000000000, -0.0000065100000000, -0.0004441400000000 ] - [ -0.0043247300000000, 0.0002987400000000, -0.0013575300000000 ] - [ -0.0001974100000000, -0.0001823100000000, -0.0009753400000000 ] - [ 0.0007820700000000, 0.0001656900000000, -0.0002577700000000 ] - [ 0.0230026900000000, 0.0003803400000000, -0.0034813500000000 ] - [ -0.0006857000000000, -0.0004170200000000, -0.0024579500000000 ] - [ -0.0027391500000000, -0.0004150200000000, -0.0008140600000000 ] - [ 0.0001123300000000, 0.0015954400000000, -0.0026166400000000 ] - [ -0.0024563800000000, 0.0007608000000000, 0.0022064600000000 ] - [ 0.0002412500000000, 0.0003709100000000, -0.0030656500000000 ] - [ 0.0005533200000000, 0.0009929500000000, 0.0008239200000000 ] - [ -0.0014717200000000, -0.0004526100000000, 0.0013626800000000 ] - [ -0.0058643500000000, -0.0020946000000000, -0.0081381700000000 ] - [ 0.0006218400000000, -0.0012095300000000, -0.0000147700000000 ] - [ 0.0003143500000000, -0.0006918800000000, -0.0016274100000000 ] - [ 0.0002099700000000, -0.0053691200000000, -0.0001363500000000 ] - [ 0.0035919000000000, -0.0007992900000000, 0.0005877600000000 ] - [ 0.0011530800000000, -0.0012883300000000, 0.0026491700000000 ] - [ -0.0054544600000000, 0.0017090700000000, 0.0003692100000000 ] - [ 0.0027877400000000, 0.0006978000000000, 0.0002663500000000 ] - [ 0.0406879800000000, -0.0262017000000000, -0.0153958000000000 ] - [ -0.0013425700000000, 0.0000982100000000, 0.0003360100000000 ] - [ -0.0039695600000000, -0.0014437600000000, -0.0006530200000000 ] - [ -0.0008574400000000, 0.0013790400000000, 0.0006475400000000 ] - [ -0.0011643100000000, -0.0001936600000000, 0.0007928200000000 ] - [ -0.0070719300000000, -0.0014846300000000, -0.0102913800000000 ] - [ 0.0008896600000000, -0.0004173800000000, 0.0007731000000000 ] - [ -0.0009171100000000, 0.0000948100000000, 0.0005631700000000 ] - [ -0.0088997400000000, -0.0041127000000000, 0.0064194100000000 ] - [ 0.0011326900000000, 0.0005941500000000, 0.0003432400000000 ] - [ -0.0005374200000000, 0.0014534300000000, -0.0031346800000000 ] - [ -0.0018521800000000, 0.0001361900000000, -0.0002917900000000 ] - [ -0.0018431800000000, -0.0000694600000000, -0.0005456300000000 ] - [ 0.0733612200000000, 0.0439052100000000, -0.0285298700000000 ] - [ -0.0001788000000000, 0.0001840600000000, 0.0009028500000000 ] - [ -0.0024899500000000, -0.0010025400000000, 0.0005174900000000 ] - [ -0.0004280800000000, -0.0017630900000000, -0.0014799900000000 ] - [ 0.0015063100000000, -0.0005312100000000, 0.0054233300000000 ] - [ -0.0001263300000000, 0.0003165400000000, -0.0006036200000000 ] - [ -0.0021174900000000, -0.0024066700000000, -0.0024495300000000 ] - [ 0.0004320900000000, -0.0000479500000000, 0.0003829700000000 ] - [ -0.0056002800000000, 0.0083113700000000, -0.0004589000000000 ] - [ -0.0006826200000000, 0.0002533000000000, 0.0004095700000000 ] - [ -0.0027676300000000, -0.0007477400000000, -0.0013041800000000 ] - [ -0.0002379600000000, -0.0005111000000000, -0.0007273200000000 ] - [ 0.0413798500000000, -0.0031836100000000, -0.0113081600000000 ] - [ 0.0002543100000000, 0.0002008200000000, 0.0001631600000000 ] - [ 0.0012612100000000, 0.0008633300000000, -0.0006309000000000 ] - [ -0.0054131900000000, 0.0075782800000000, 0.0000706900000000 ] - [ -0.0010571100000000, -0.0000532400000000, -0.0000698300000000 ] - [ -0.0007658200000000, -0.0013278800000000, 0.0013971700000000 ] - [ -0.0116420900000000, -0.0029912000000000, 0.0026928300000000 ] - [ 0.0012250400000000, -0.0004390100000000, -0.0009033400000000 ] - [ -0.0013828800000000, 0.0018995400000000, 0.0009776600000000 ] - [ -0.0018859000000000, -0.0001060600000000, -0.0002241600000000 ] - [ 0.0016922300000000, 0.0000798500000000, -0.0035154700000000 ] - [ -0.0027500900000000, 0.0011582400000000, 0.0009366000000000 ] - [ -0.0016753100000000, 0.0001517400000000, -0.0000757400000000 ] - [ -0.0010335800000000, -0.0000207500000000, 0.0004946900000000 ] - [ -0.0027053500000000, -0.0008270600000000, 0.0017763300000000 ] - [ -0.0013154600000000, 0.0000811700000000, -0.0000860000000000 ] - [ 0.0024944000000000, 0.0005138100000000, 0.0002550800000000 ] - [ 0.0020575600000000, -0.0004225000000000, 0.0005041400000000 ] - [ -0.0062362000000000, 0.0007038300000000, -0.0019516900000000 ] - [ 0.0016382700000000, 0.0018271200000000, -0.0040449700000000 ] - [ 0.0008920500000000, -0.0000307300000000, 0.0007927400000000 ] - [ 0.0013001900000000, -0.0001219300000000, -0.0012675600000000 ] - [ 0.0057814900000000, 0.0020286900000000, -0.0091070000000000 ] - [ 0.0026558200000000, -0.0000641500000000, -0.0002167200000000 ] - [ 0.0013883200000000, -0.0059757400000000, 0.0030755100000000 ] - [ -0.0051594900000000, -0.0012221700000000, 0.0014684100000000 ] - [ 0.0030193500000000, 0.0001913000000000, -0.0002648100000000 ] - [ 0.0038742100000000, 0.0001045500000000, -0.0014720700000000 ] - [ -0.0031599100000000, -0.0004816900000000, -0.0006104800000000 ] - [ 0.0412971200000000, -0.0129376000000000, 0.0041529700000000 ] - [ -0.0007858800000000, 0.0089475600000000, -0.0197929500000000 ] - [ 0.0004289300000000, -0.0000183600000000, 0.0015101200000000 ] - [ 0.0056078000000000, 0.0009690800000000, 0.0001095600000000 ] - [ 0.0002133900000000, 0.0043686300000000, 0.0073992200000000 ] - [ 0.0005634700000000, -0.0008856100000000, 0.0022977500000000 ] - [ -0.0009055800000000, -0.0101358800000000, -0.0115448800000000 ] - [ -0.0012732900000000, 0.0003982800000000, 0.0023548600000000 ] - [ 0.0109022300000000, 0.0002220400000000, -0.0006750300000000 ] - [ 0.0470083600000000, -0.0007794500000000, 0.0107659100000000 ] - [ 0.0015441500000000, -0.0006924900000000, -0.0016701800000000 ] - [ 0.0025484500000000, 0.0020443500000000, 0.0035371300000000 ] - [ -0.0008310100000000, 0.0004352900000000, -0.0007937600000000 ] - [ 0.0020949800000000, 0.0003027000000000, -0.0023965800000000 ] - [ -0.0009812100000000, -0.0104102900000000, 0.0047330800000000 ] - [ -0.0004747700000000, -0.0002431600000000, -0.0011606500000000 ] - [ 0.0059321300000000, 0.0037415500000000, 0.0081205600000000 ] - [ -0.2755772300000000, -0.0356247200000000, -0.0009626600000000 ] - [ -0.0006844300000000, 0.0000750500000000, -0.0006227800000000 ] - [ 0.0048975900000000, 0.0006574800000000, 0.0013338200000000 ] - [ 0.0025953600000000, -0.0004531200000000, 0.0014926800000000 ] - [ -0.0011071300000000, -0.0004324300000000, -0.0013211400000000 ] - [ -0.0434916000000000, 0.0013082000000000, 0.0209564800000000 ] - [ 0.0024854300000000, 0.0011539200000000, 0.0008114500000000 ] - [ 0.0066209400000000, -0.0005650200000000, 0.0011949300000000 ]- atom: 101 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0080042100000000, -0.0023477800000000, 0.0027581800000000 ] - [ 0.0002259600000000, -0.0004416400000000, -0.0019419300000000 ] - [ 0.0048137900000000, 0.0005194500000000, -0.0000162800000000 ] - [ 0.0001650900000000, 0.0001473900000000, 0.0000515300000000 ] - [ 0.0000376800000000, 0.0002885000000000, -0.0012957800000000 ] - [ -0.0705619200000000, -0.0262561900000000, -0.0526488500000000 ] - [ 0.0001329800000000, -0.0000237100000000, 0.0000864000000000 ] - [ 0.0028859400000000, 0.0002961800000000, -0.0001895100000000 ] - [ -0.0083631500000000, -0.0093392600000000, -0.0003026700000000 ] - [ -0.0001299500000000, 0.0000349800000000, 0.0003151900000000 ] - [ 0.0035720000000000, -0.0003291100000000, 0.0012196800000000 ] - [ 0.0009551200000000, 0.0001546100000000, 0.0011081100000000 ] - [ -0.0000298700000000, -0.0001982200000000, 0.0001255900000000 ] - [ -0.0238799500000000, -0.0007066900000000, 0.0043119700000000 ] - [ 0.0014445400000000, 0.0004458800000000, 0.0025961200000000 ] - [ 0.0019797100000000, 0.0004455800000000, 0.0006729600000000 ] - [ 0.0001567000000000, -0.0015315100000000, 0.0017804400000000 ] - [ 0.0021989900000000, -0.0007116500000000, -0.0013950300000000 ] - [ 0.0000221200000000, -0.0004283700000000, 0.0039006700000000 ] - [ -0.0008170300000000, -0.0010540400000000, -0.0016563000000000 ] - [ 0.0012089300000000, 0.0003961300000000, -0.0005360100000000 ] - [ 0.0061868600000000, 0.0020317300000000, 0.0073431700000000 ] - [ -0.0008724500000000, 0.0012723900000000, -0.0008393700000000 ] - [ -0.0000536500000000, 0.0007515100000000, 0.0024589500000000 ] - [ -0.0013567000000000, 0.0045460400000000, 0.0012258100000000 ] - [ -0.0024763200000000, 0.0000092700000000, -0.0016720200000000 ] - [ 0.0000839500000000, 0.0010658700000000, -0.0031750900000000 ] - [ 0.0043335900000000, -0.0009177000000000, -0.0014508300000000 ] - [ -0.0016644000000000, 0.0000939900000000, -0.0013486400000000 ] - [ -0.0434371200000000, 0.0289658900000000, 0.0175222500000000 ] - [ 0.0024750100000000, -0.0008909900000000, 0.0007462400000000 ] - [ 0.0028567500000000, 0.0006511000000000, -0.0004303400000000 ] - [ 0.0007850800000000, -0.0007428100000000, -0.0003178200000000 ] - [ 0.0012409700000000, 0.0008246300000000, -0.0011136400000000 ] - [ 0.0070372400000000, 0.0008328000000000, 0.0099848200000000 ] - [ -0.0008126300000000, -0.0002169000000000, -0.0004577700000000 ] - [ 0.0009949900000000, -0.0007280800000000, -0.0008879700000000 ] - [ 0.0088100800000000, 0.0034817300000000, -0.0061132300000000 ] - [ -0.0010577200000000, 0.0000360100000000, -0.0000276100000000 ] - [ 0.0004545100000000, -0.0008131500000000, 0.0028081600000000 ] - [ 0.0037152800000000, -0.0001299100000000, 0.0007593900000000 ] - [ -0.0000127200000000, 0.0000706100000000, 0.0000803100000000 ] - [ -0.0723059900000000, -0.0459013900000000, 0.0289341300000000 ] - [ -0.0016851900000000, -0.0001824500000000, -0.0004366600000000 ] - [ 0.0027929800000000, 0.0010142800000000, -0.0006026600000000 ] - [ 0.0001318000000000, 0.0017659800000000, 0.0015644400000000 ] - [ -0.0011938100000000, 0.0005338400000000, -0.0053625800000000 ] - [ -0.0001747500000000, -0.0003203600000000, 0.0005202000000000 ] - [ 0.0021290800000000, 0.0024255700000000, 0.0023320300000000 ] - [ -0.0004265800000000, 0.0000541800000000, -0.0002495800000000 ] - [ 0.0055926000000000, -0.0083004500000000, 0.0005679300000000 ] - [ 0.0006858200000000, -0.0002525300000000, -0.0005460900000000 ] - [ 0.0024369200000000, 0.0007575800000000, 0.0010247400000000 ] - [ 0.0005777300000000, 0.0005079600000000, 0.0010027900000000 ] - [ -0.0410348700000000, 0.0021359100000000, 0.0109293800000000 ] - [ 0.0000807900000000, -0.0002023600000000, -0.0004374800000000 ] - [ -0.0019232400000000, -0.0008668200000000, 0.0007702700000000 ] - [ 0.0060278600000000, -0.0075389500000000, -0.0002170100000000 ] - [ 0.0003981100000000, 0.0000552200000000, -0.0000670500000000 ] - [ 0.0014314500000000, 0.0013126400000000, -0.0012549400000000 ] - [ 0.0128952700000000, 0.0027519800000000, -0.0021513400000000 ] - [ -0.0024392800000000, 0.0002204200000000, 0.0003495700000000 ] - [ 0.0026414200000000, -0.0016982200000000, -0.0015359600000000 ] - [ 0.0006722600000000, 0.0003266800000000, 0.0007797700000000 ] - [ -0.0029035800000000, 0.0001414000000000, 0.0029655800000000 ] - [ 0.0039746200000000, -0.0009291300000000, -0.0003859900000000 ] - [ 0.0004630200000000, -0.0003738400000000, 0.0006297200000000 ] - [ 0.0021686900000000, 0.0008158000000000, 0.0005863500000000 ] - [ 0.0024144200000000, 0.0008313300000000, -0.0017243800000000 ] - [ 0.0016270300000000, -0.0000807500000000, 0.0000342600000000 ] - [ -0.0027974000000000, -0.0005112000000000, -0.0003046400000000 ] - [ -0.0017546800000000, 0.0004242000000000, -0.0004497700000000 ] - [ 0.0056242800000000, -0.0007108400000000, 0.0005472100000000 ] - [ -0.0010235900000000, -0.0018402400000000, 0.0054616200000000 ] - [ -0.0015045500000000, 0.0000327200000000, 0.0005990000000000 ] - [ -0.0006908000000000, 0.0001195300000000, -0.0001306700000000 ] - [ -0.0067616800000000, -0.0018829000000000, 0.0087502100000000 ] - [ -0.0016604800000000, 0.0001874600000000, 0.0005188200000000 ] - [ -0.0023667200000000, 0.0058311700000000, -0.0027525700000000 ] - [ 0.0061616700000000, 0.0010996000000000, -0.0017737200000000 ] - [ -0.0020298400000000, -0.0003164600000000, 0.0005785800000000 ] - [ -0.0048901500000000, -0.0002108500000000, 0.0011532900000000 ] - [ 0.0041616800000000, 0.0006112000000000, 0.0002983700000000 ] - [ -0.0425504900000000, 0.0133840100000000, -0.0037227900000000 ] - [ 0.0010645800000000, -0.0092211400000000, 0.0190178300000000 ] - [ -0.0008337300000000, -0.0002318500000000, -0.0008130900000000 ] - [ -0.0051941600000000, -0.0007303300000000, 0.0005852600000000 ] - [ -0.0006266200000000, -0.0041263700000000, -0.0081123900000000 ] - [ -0.0009675100000000, 0.0011397600000000, -0.0016225500000000 ] - [ 0.0013166400000000, 0.0104241700000000, 0.0108867600000000 ] - [ 0.0008611800000000, -0.0006531000000000, -0.0030394300000000 ] - [ -0.0105268900000000, -0.0004796000000000, 0.0013927500000000 ] - [ -0.0467230600000000, 0.0003256800000000, -0.0100586400000000 ] - [ -0.0014975700000000, 0.0001330200000000, 0.0013013200000000 ] - [ -0.0025836100000000, -0.0015158600000000, -0.0039205700000000 ] - [ 0.0008640200000000, 0.0001233000000000, 0.0011746700000000 ] - [ -0.0020504400000000, 0.0002566600000000, 0.0020300700000000 ] - [ 0.0009242500000000, 0.0109157200000000, -0.0043507800000000 ] - [ 0.0005084700000000, -0.0003145200000000, 0.0015432900000000 ] - [ -0.0059992400000000, -0.0043216200000000, -0.0085466000000000 ] - [ 0.2733069800000000, 0.0362998700000000, -0.0045676800000000 ] - [ 0.0019833500000000, 0.0010791500000000, 0.0007779700000000 ] - [ -0.0061947400000000, -0.0018078900000000, -0.0011927400000000 ] - [ -0.0013099600000000, -0.0006950600000000, -0.0016506900000000 ] - [ 0.0024068900000000, -0.0007144900000000, 0.0014648800000000 ] - [ 0.0421733100000000, -0.0023548300000000, -0.0211340200000000 ] - [ -0.0012005400000000, -0.0000124700000000, -0.0009562200000000 ] - [ -0.0079174800000000, 0.0017063500000000, -0.0010410200000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0091023800000000, -0.0077447200000000, 0.0057853500000000 ] - [ -0.0000723200000000, 0.0001186100000000, -0.0010791600000000 ] - [ 0.0017359700000000, 0.0012601600000000, -0.0000286100000000 ] - [ 0.0005363900000000, -0.0003279300000000, -0.0004179400000000 ] - [ -0.0004606800000000, -0.0004954600000000, -0.0002237700000000 ] - [ 0.0252075300000000, 0.0320539000000000, 0.0270004900000000 ] - [ -0.0008801400000000, -0.0001965200000000, 0.0008119300000000 ] - [ -0.0000982700000000, 0.0000171400000000, -0.0002695800000000 ] - [ -0.0009862800000000, -0.0110929400000000, -0.0062329400000000 ] - [ 0.0003073100000000, -0.0000226400000000, 0.0001031700000000 ] - [ 0.0006384300000000, 0.0003606200000000, 0.0004845100000000 ] - [ 0.0006104600000000, -0.0003387700000000, 0.0005303700000000 ] - [ 0.0001249500000000, -0.0003820500000000, 0.0000031900000000 ] - [ -0.0012834100000000, 0.0569736900000000, -0.0490018900000000 ] - [ 0.0002304200000000, -0.0002845300000000, -0.0005405300000000 ] - [ -0.0002129500000000, 0.0002077400000000, 0.0001015000000000 ] - [ 0.0019232700000000, -0.0004933400000000, 0.0019357500000000 ] - [ 0.0004912500000000, -0.0002581000000000, -0.0005548700000000 ] - [ 0.0004141300000000, 0.0006745200000000, 0.0018438600000000 ] - [ 0.0000511100000000, -0.0016368400000000, -0.0041245900000000 ] - [ -0.0003177300000000, -0.0002273600000000, 0.0006881800000000 ] - [ -0.0031584700000000, -0.0004743600000000, -0.0027421600000000 ] - [ -0.0024247100000000, -0.0003979900000000, 0.0065910800000000 ] - [ -0.0001142900000000, -0.0003123400000000, -0.0000850600000000 ] - [ -0.0081035000000000, -0.0129770400000000, 0.0025677900000000 ] - [ 0.0004204500000000, 0.0005420600000000, -0.0008369900000000 ] - [ -0.0017291600000000, 0.0039562700000000, 0.0003713700000000 ] - [ -0.0003099800000000, 0.0001922500000000, 0.0000124800000000 ] - [ 0.0002020000000000, -0.0004140100000000, 0.0003006500000000 ] - [ -0.0282437200000000, 0.0540803500000000, 0.0229933000000000 ] - [ 0.0005708700000000, -0.0003121000000000, 0.0003987100000000 ] - [ 0.0010883300000000, -0.0004896000000000, -0.0005717000000000 ] - [ 0.0024012100000000, -0.0012311200000000, -0.0006281200000000 ] - [ 0.0002050400000000, 0.0005116800000000, -0.0005239300000000 ] - [ 0.0066416400000000, 0.0023152600000000, 0.0079860600000000 ] - [ 0.0000156700000000, -0.0003741500000000, -0.0003616200000000 ] - [ 0.0000679600000000, -0.0003330900000000, -0.0002052700000000 ] - [ -0.0030278900000000, -0.0006621000000000, 0.0019666300000000 ] - [ 0.0001126300000000, 0.0008801800000000, 0.0008365800000000 ] - [ -0.0017397900000000, -0.0013949900000000, -0.0005544000000000 ] - [ 0.0015944100000000, 0.0008111800000000, 0.0003549800000000 ] - [ -0.0008520000000000, -0.0003169400000000, -0.0002887000000000 ] - [ 0.0515824400000000, 0.0838460300000000, -0.0290037400000000 ] - [ -0.0008063300000000, -0.0007228400000000, -0.0004678400000000 ] - [ 0.0007730500000000, 0.0017476500000000, -0.0003296400000000 ] - [ -0.0002014300000000, -0.0015088500000000, -0.0000574800000000 ] - [ -0.0020410900000000, 0.0074497100000000, -0.0081676800000000 ] - [ -0.0000459900000000, -0.0006747100000000, 0.0002226500000000 ] - [ -0.0017074200000000, 0.0026391200000000, -0.0011148400000000 ] - [ -0.0001111600000000, -0.0019709600000000, 0.0002150300000000 ] - [ 0.0018391500000000, 0.0062932300000000, 0.0032028800000000 ] - [ 0.0000035100000000, -0.0005734100000000, -0.0001984100000000 ] - [ 0.0001268600000000, 0.0014466100000000, 0.0004353600000000 ] - [ 0.0001728900000000, -0.0007486500000000, 0.0000060600000000 ] - [ -0.0075651400000000, 0.0354843600000000, -0.0020901400000000 ] - [ 0.0002995000000000, -0.0004699400000000, -0.0002505700000000 ] - [ -0.0001522500000000, 0.0012530900000000, 0.0007260600000000 ] - [ 0.0037720700000000, -0.0109279600000000, 0.0003064800000000 ] - [ -0.0002617900000000, 0.0003513100000000, -0.0001106400000000 ] - [ 0.0000940200000000, -0.0029002800000000, 0.0004505500000000 ] - [ 0.0103711400000000, 0.0048011900000000, -0.0017056500000000 ] - [ -0.0005811600000000, -0.0007618700000000, 0.0001723100000000 ] - [ 0.0061212200000000, -0.0035423500000000, -0.0025132000000000 ] - [ -0.0003583400000000, 0.0000886600000000, 0.0004231500000000 ] - [ -0.0007592100000000, 0.0002003700000000, -0.0012796800000000 ] - [ -0.0023584900000000, -0.0013045300000000, 0.0005167400000000 ] - [ -0.0005832800000000, -0.0002553500000000, 0.0002158300000000 ] - [ 0.0009692200000000, 0.0004675600000000, 0.0004768300000000 ] - [ -0.0002690900000000, 0.0040821300000000, -0.0019945300000000 ] - [ 0.0006414000000000, -0.0006336300000000, 0.0003282100000000 ] - [ -0.0004457100000000, 0.0007381500000000, -0.0000883200000000 ] - [ -0.0000405800000000, -0.0004959900000000, 0.0000058800000000 ] - [ 0.0009640000000000, 0.0062148200000000, 0.0035011100000000 ] - [ 0.0030499800000000, -0.0019852600000000, -0.0024161700000000 ] - [ -0.0005405400000000, 0.0003583300000000, 0.0006825600000000 ] - [ -0.0002159700000000, -0.0006088100000000, -0.0002840700000000 ] - [ 0.0009288900000000, 0.0011381300000000, -0.0029619500000000 ] - [ 0.0001520500000000, -0.0001569300000000, 0.0002470400000000 ] - [ 0.0091093000000000, 0.0119857700000000, -0.0000557500000000 ] - [ 0.0004562200000000, -0.0021560600000000, 0.0002455400000000 ] - [ 0.0002964200000000, -0.0004277200000000, 0.0003101200000000 ] - [ -0.0041052500000000, 0.0052241000000000, -0.0001317500000000 ] - [ 0.0002267100000000, 0.0000952400000000, -0.0010335500000000 ] - [ -0.0314943900000000, 0.0026951600000000, -0.0058354600000000 ] - [ 0.0106386800000000, -0.0300733600000000, 0.0009299700000000 ] - [ -0.0000399400000000, 0.0009880000000000, 0.0006269300000000 ] - [ 0.0016690800000000, -0.0009664700000000, -0.0003462700000000 ] - [ 0.0002598400000000, 0.0020720500000000, 0.0015726500000000 ] - [ -0.0004687500000000, 0.0008427100000000, -0.0005864800000000 ] - [ -0.0030996900000000, 0.0108008500000000, 0.0221562700000000 ] - [ -0.0005679600000000, 0.0021096600000000, -0.0020772400000000 ] - [ -0.0040552500000000, -0.0012511000000000, 0.0010838600000000 ] - [ 0.0089396000000000, -0.0096430100000000, -0.0047895000000000 ] - [ 0.0002846600000000, 0.0003943000000000, -0.0002177800000000 ] - [ 0.0014022300000000, 0.0006082200000000, 0.0008230500000000 ] - [ 0.0010281100000000, 0.0007423400000000, -0.0021871800000000 ] - [ -0.0002575700000000, 0.0005514200000000, 0.0010101600000000 ] - [ -0.0129725100000000, 0.0002550500000000, -0.0035883100000000 ] - [ -0.0004950500000000, 0.0014934600000000, 0.0026231300000000 ] - [ -0.0022028000000000, -0.0079986100000000, -0.0033739000000000 ] - [ -0.0346574400000000, -0.3116880200000000, 0.0253154400000000 ] - [ 0.0011476300000000, 0.0023906700000000, -0.0002072000000000 ] - [ -0.0018686600000000, -0.0020951000000000, -0.0005923100000000 ] - [ 0.0007676400000000, 0.0001184400000000, 0.0000233100000000 ] - [ 0.0007864000000000, -0.0005171700000000, 0.0009468500000000 ] - [ -0.0025120900000000, 0.0829676500000000, -0.0040716900000000 ] - [ 0.0000645500000000, 0.0013438000000000, 0.0002151100000000 ] - [ -0.0017746800000000, -0.0009849700000000, -0.0002843200000000 ]- atom: 101 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0088919100000000, 0.0075583700000000, -0.0050692600000000 ] - [ -0.0001880400000000, -0.0003301800000000, 0.0003610600000000 ] - [ -0.0014592400000000, -0.0010518800000000, -0.0006914600000000 ] - [ -0.0008051300000000, 0.0005399200000000, 0.0011387900000000 ] - [ 0.0001978200000000, 0.0007084700000000, -0.0004997500000000 ] - [ -0.0248357700000000, -0.0321648800000000, -0.0261504300000000 ] - [ 0.0006274500000000, -0.0000161500000000, -0.0000952100000000 ] - [ 0.0003614500000000, -0.0002315500000000, -0.0004521600000000 ] - [ 0.0001793500000000, 0.0110835100000000, 0.0064045700000000 ] - [ 0.0004429300000000, 0.0000456500000000, -0.0002398200000000 ] - [ -0.0013881900000000, -0.0003842700000000, -0.0006200300000000 ] - [ 0.0001390900000000, 0.0003181200000000, -0.0004005400000000 ] - [ 0.0006288200000000, 0.0003599200000000, -0.0001401000000000 ] - [ 0.0006442000000000, -0.0566260100000000, 0.0475317900000000 ] - [ 0.0005241000000000, 0.0003105400000000, 0.0006853300000000 ] - [ -0.0005404800000000, -0.0001873000000000, -0.0002399100000000 ] - [ -0.0016605100000000, 0.0005482900000000, -0.0027620100000000 ] - [ -0.0007603400000000, 0.0003110600000000, 0.0013740800000000 ] - [ -0.0001489700000000, -0.0007308200000000, -0.0010147800000000 ] - [ -0.0003274600000000, 0.0015788100000000, 0.0033109400000000 ] - [ 0.0000444100000000, 0.0001693900000000, 0.0001317200000000 ] - [ 0.0034679700000000, 0.0004199900000000, 0.0019576600000000 ] - [ 0.0021538400000000, 0.0004637800000000, -0.0074421600000000 ] - [ 0.0003885100000000, 0.0003685700000000, 0.0009056000000000 ] - [ 0.0070052400000000, 0.0121402400000000, -0.0014976100000000 ] - [ 0.0007023400000000, -0.0013320900000000, -0.0002281700000000 ] - [ 0.0029701300000000, -0.0041737800000000, -0.0009223500000000 ] - [ -0.0008065400000000, 0.0005987900000000, -0.0010807800000000 ] - [ 0.0009293900000000, 0.0012057000000000, -0.0013714300000000 ] - [ 0.0249831600000000, -0.0515704800000000, -0.0207694800000000 ] - [ 0.0005589900000000, -0.0004791000000000, 0.0006644500000000 ] - [ -0.0022141200000000, -0.0003052100000000, -0.0004908800000000 ] - [ -0.0024902900000000, 0.0018511400000000, 0.0009576000000000 ] - [ -0.0001265000000000, 0.0001136700000000, 0.0002074300000000 ] - [ -0.0067098200000000, -0.0029375700000000, -0.0082992500000000 ] - [ 0.0000630700000000, -0.0002560100000000, 0.0006749200000000 ] - [ 0.0000111100000000, -0.0002931200000000, -0.0001166700000000 ] - [ 0.0029726900000000, 0.0000574400000000, -0.0016684300000000 ] - [ -0.0000385800000000, -0.0002615200000000, -0.0005300400000000 ] - [ 0.0016733500000000, 0.0020146200000000, 0.0002460000000000 ] - [ 0.0002700400000000, -0.0008154000000000, 0.0001159500000000 ] - [ -0.0010099700000000, 0.0003167900000000, -0.0001823000000000 ] - [ -0.0530530000000000, -0.0875991300000000, 0.0304151200000000 ] - [ -0.0010531600000000, 0.0007230900000000, 0.0009308000000000 ] - [ -0.0004754900000000, -0.0017455500000000, 0.0002452100000000 ] - [ -0.0000985700000000, 0.0015191200000000, 0.0001416600000000 ] - [ 0.0023193000000000, -0.0074614200000000, 0.0082318100000000 ] - [ -0.0002497700000000, 0.0006713000000000, -0.0003045100000000 ] - [ 0.0017080400000000, -0.0026320200000000, 0.0009786500000000 ] - [ 0.0001125800000000, 0.0019807700000000, -0.0000795200000000 ] - [ -0.0018407700000000, -0.0063306000000000, -0.0030748000000000 ] - [ -0.0000008100000000, 0.0005712800000000, 0.0000591600000000 ] - [ -0.0004583900000000, -0.0014483800000000, -0.0007044100000000 ] - [ 0.0001630600000000, 0.0007487200000000, 0.0002624300000000 ] - [ 0.0087205500000000, -0.0374155100000000, 0.0011033900000000 ] - [ 0.0000378000000000, 0.0004674100000000, -0.0000221100000000 ] - [ -0.0005050700000000, -0.0012597300000000, -0.0005731800000000 ] - [ -0.0031474200000000, 0.0109835100000000, -0.0004643400000000 ] - [ -0.0003924300000000, -0.0003488800000000, -0.0000422800000000 ] - [ 0.0005554400000000, 0.0029064800000000, -0.0002944500000000 ] - [ -0.0091411900000000, -0.0050223400000000, 0.0022479700000000 ] - [ -0.0006345600000000, 0.0005471800000000, -0.0007253200000000 ] - [ -0.0048778200000000, 0.0037321400000000, 0.0019621700000000 ] - [ -0.0008574500000000, 0.0001243800000000, 0.0001225500000000 ] - [ -0.0004595200000000, 0.0000143800000000, 0.0007402400000000 ] - [ 0.0035865500000000, 0.0015179900000000, 0.0000266500000000 ] - [ -0.0006266300000000, 0.0000413900000000, 0.0003294000000000 ] - [ 0.0001575300000000, 0.0003264500000000, 0.0005905000000000 ] - [ -0.0000412400000000, -0.0040823800000000, 0.0020235700000000 ] - [ -0.0003370500000000, 0.0006344400000000, -0.0003814600000000 ] - [ 0.0001417700000000, -0.0007420500000000, 0.0000349600000000 ] - [ 0.0003428900000000, 0.0004978600000000, 0.0000466700000000 ] - [ -0.0015790000000000, -0.0061959400000000, -0.0048417900000000 ] - [ -0.0024384900000000, 0.0019888200000000, 0.0038128500000000 ] - [ -0.0000733100000000, -0.0003597600000000, 0.0007121400000000 ] - [ 0.0008273200000000, 0.0006091100000000, -0.0011104300000000 ] - [ -0.0019364500000000, -0.0010249100000000, 0.0026605800000000 ] - [ 0.0008516900000000, 0.0002828900000000, 0.0000499400000000 ] - [ -0.0101539600000000, -0.0121190200000000, 0.0003664000000000 ] - [ 0.0005569900000000, 0.0020286800000000, -0.0005412300000000 ] - [ 0.0006991100000000, 0.0002960900000000, -0.0000000600000000 ] - [ 0.0030969200000000, -0.0053479300000000, -0.0001832300000000 ] - [ 0.0007794300000000, 0.0000430800000000, 0.0007340100000000 ] - [ 0.0304168400000000, -0.0025437900000000, 0.0061748300000000 ] - [ -0.0102628900000000, 0.0298688600000000, -0.0015382600000000 ] - [ -0.0003707500000000, -0.0012415500000000, 0.0000727200000000 ] - [ -0.0012634700000000, 0.0012130100000000, 0.0010329700000000 ] - [ -0.0006632200000000, -0.0018429100000000, -0.0022922600000000 ] - [ 0.0000585300000000, -0.0005918000000000, 0.0012739800000000 ] - [ 0.0035677900000000, -0.0105229000000000, -0.0228570000000000 ] - [ 0.0001689300000000, -0.0023703700000000, 0.0014001600000000 ] - [ 0.0044487700000000, 0.0010024400000000, -0.0003819500000000 ] - [ -0.0090602900000000, 0.0091165300000000, 0.0051596100000000 ] - [ -0.0002437000000000, -0.0009513000000000, -0.0001550900000000 ] - [ -0.0014521300000000, -0.0000513600000000, -0.0012055200000000 ] - [ -0.0009867900000000, -0.0001890200000000, 0.0025664900000000 ] - [ 0.0002989000000000, 0.0000030400000000, -0.0013874100000000 ] - [ 0.0130129100000000, 0.0003189400000000, 0.0039505600000000 ] - [ 0.0005346300000000, -0.0020567600000000, -0.0022515500000000 ] - [ 0.0021664100000000, 0.0074340400000000, 0.0029945900000000 ] - [ 0.0372643900000000, 0.3179923700000000, -0.0258591800000000 ] - [ 0.0001414100000000, -0.0012322700000000, 0.0003624200000000 ] - [ 0.0005761200000000, 0.0009378000000000, 0.0007373400000000 ] - [ 0.0005212600000000, -0.0012858900000000, -0.0001789100000000 ] - [ 0.0005040200000000, -0.0006448200000000, -0.0008032600000000 ] - [ 0.0011518400000000, -0.0853755200000000, 0.0039232600000000 ] - [ 0.0012277900000000, -0.0001915900000000, -0.0003576500000000 ] - [ 0.0004796900000000, 0.0021483400000000, 0.0004404900000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001541400000000, -0.0018434900000000, 0.0074680400000000 ] - [ 0.0003605500000000, -0.0004282000000000, -0.0013725300000000 ] - [ -0.0001314900000000, 0.0001831200000000, 0.0001884000000000 ] - [ 0.0014634900000000, -0.0001423400000000, -0.0013106800000000 ] - [ 0.0000708800000000, 0.0002647800000000, -0.0010714100000000 ] - [ 0.0524180900000000, 0.0285020300000000, 0.0754048400000000 ] - [ 0.0029248800000000, 0.0003611100000000, -0.0027266200000000 ] - [ -0.0000687000000000, -0.0002211200000000, 0.0001250700000000 ] - [ -0.0042517800000000, -0.0049868800000000, 0.0010652800000000 ] - [ 0.0005521700000000, 0.0002665000000000, -0.0020722700000000 ] - [ 0.0003534600000000, 0.0001825800000000, 0.0015713600000000 ] - [ 0.0001952100000000, 0.0001237200000000, -0.0013353200000000 ] - [ 0.0003832600000000, -0.0003352700000000, -0.0014764200000000 ] - [ -0.0005617500000000, -0.0507556400000000, 0.0946833000000000 ] - [ -0.0002481900000000, -0.0006391000000000, -0.0030331500000000 ] - [ 0.0002451800000000, -0.0000731200000000, 0.0012078300000000 ] - [ 0.0002855900000000, 0.0006247800000000, -0.0003473700000000 ] - [ 0.0001919000000000, -0.0001417800000000, -0.0001674500000000 ] - [ -0.0013718500000000, 0.0004568300000000, -0.0001337200000000 ] - [ 0.0004609300000000, -0.0016929800000000, -0.0032585700000000 ] - [ 0.0000650300000000, -0.0000012400000000, 0.0001307800000000 ] - [ -0.0055695900000000, -0.0010258600000000, -0.0058663200000000 ] - [ 0.0027778000000000, 0.0032989800000000, -0.0142927200000000 ] - [ -0.0005769700000000, -0.0003267900000000, 0.0001253100000000 ] - [ -0.0008193900000000, 0.0024713200000000, 0.0014971300000000 ] - [ 0.0010633600000000, -0.0009868100000000, -0.0036240700000000 ] - [ 0.0144708200000000, 0.0017661600000000, -0.0001225900000000 ] - [ 0.0014942300000000, 0.0003884700000000, 0.0016747700000000 ] - [ 0.0006003400000000, 0.0008284400000000, -0.0018276500000000 ] - [ -0.0150578000000000, 0.0210952600000000, 0.0321910700000000 ] - [ 0.0011273000000000, -0.0003785400000000, -0.0004079500000000 ] - [ 0.0012323300000000, 0.0001010600000000, 0.0003065600000000 ] - [ 0.0001345600000000, 0.0013495600000000, 0.0034384100000000 ] - [ 0.0003471500000000, 0.0006055900000000, -0.0014523700000000 ] - [ -0.0006361000000000, 0.0020498900000000, 0.0077290100000000 ] - [ -0.0005108900000000, 0.0007210400000000, -0.0032684100000000 ] - [ 0.0002957100000000, -0.0005349500000000, -0.0012428500000000 ] - [ -0.0071982200000000, -0.0043649700000000, 0.0118582900000000 ] - [ -0.0008438800000000, -0.0010229800000000, -0.0058188100000000 ] - [ -0.0002462700000000, -0.0003313100000000, 0.0027851300000000 ] - [ 0.0018445800000000, -0.0000620700000000, 0.0011585500000000 ] - [ -0.0007905700000000, 0.0000673500000000, -0.0010083900000000 ] - [ -0.0271091900000000, -0.0246925500000000, 0.0412801200000000 ] - [ -0.0003553300000000, -0.0005049700000000, -0.0011431700000000 ] - [ 0.0007116500000000, 0.0005370800000000, 0.0002893200000000 ] - [ -0.0005989500000000, -0.0016896500000000, -0.0013411600000000 ] - [ 0.0034135300000000, -0.0076279100000000, -0.0046141500000000 ] - [ -0.0009579600000000, 0.0001562300000000, -0.0011909800000000 ] - [ -0.0017160100000000, -0.0009381100000000, 0.0003246600000000 ] - [ 0.0003655800000000, 0.0015634100000000, -0.0024350800000000 ] - [ -0.0023702200000000, 0.0076326700000000, 0.0035324200000000 ] - [ 0.0001293300000000, -0.0002112100000000, -0.0004679200000000 ] - [ 0.0003686000000000, 0.0003338500000000, 0.0015292400000000 ] - [ 0.0001846000000000, -0.0002914800000000, -0.0019913300000000 ] - [ -0.0148208200000000, -0.0008887900000000, 0.0378050900000000 ] - [ 0.0005816200000000, -0.0000888400000000, -0.0016074900000000 ] - [ -0.0003229500000000, 0.0010167300000000, -0.0025450500000000 ] - [ 0.0043260900000000, -0.0044525900000000, 0.0006623000000000 ] - [ -0.0002719500000000, 0.0000179400000000, -0.0004941700000000 ] - [ 0.0025800800000000, 0.0008997600000000, 0.0019419900000000 ] - [ 0.0057487200000000, 0.0009309700000000, 0.0006245900000000 ] - [ -0.0005973700000000, -0.0004560400000000, -0.0013681300000000 ] - [ 0.0047209600000000, -0.0026593600000000, 0.0003692700000000 ] - [ -0.0010385400000000, -0.0000289000000000, -0.0004458700000000 ] - [ -0.0006341100000000, 0.0001107900000000, -0.0036816100000000 ] - [ 0.0017181800000000, -0.0001171400000000, 0.0007727800000000 ] - [ -0.0008998100000000, 0.0000359600000000, -0.0002952000000000 ] - [ 0.0010375000000000, 0.0003753700000000, -0.0001258900000000 ] - [ 0.0034703800000000, -0.0037683800000000, 0.0013021600000000 ] - [ 0.0014494400000000, 0.0004448800000000, 0.0020284600000000 ] - [ 0.0000952300000000, 0.0005078800000000, -0.0004339600000000 ] - [ 0.0006102400000000, -0.0004565600000000, 0.0006519000000000 ] - [ -0.0003376400000000, 0.0049782400000000, 0.0016379300000000 ] - [ -0.0025476700000000, -0.0019830700000000, 0.0033199100000000 ] - [ -0.0005453200000000, -0.0000053300000000, 0.0008345900000000 ] - [ -0.0011294700000000, 0.0003895700000000, 0.0003007100000000 ] - [ -0.0098513500000000, -0.0050899400000000, -0.0126581700000000 ] - [ 0.0002162700000000, -0.0000460000000000, 0.0015175100000000 ] - [ -0.0012352100000000, 0.0021526900000000, -0.0041798800000000 ] - [ 0.0007548300000000, -0.0005327300000000, 0.0081090300000000 ] - [ 0.0003072500000000, 0.0000389800000000, 0.0017443600000000 ] - [ -0.0043236000000000, 0.0010231000000000, -0.0044417400000000 ] - [ 0.0006291300000000, -0.0014685500000000, 0.0039491900000000 ] - [ -0.0112925300000000, -0.0012436200000000, -0.0116119600000000 ] - [ -0.0316813600000000, 0.0084954500000000, 0.0476219800000000 ] - [ 0.0004538000000000, -0.0001642600000000, 0.0023468300000000 ] - [ -0.0012649200000000, -0.0001304700000000, -0.0007645500000000 ] - [ 0.0013624900000000, 0.0037947000000000, 0.0064200300000000 ] - [ 0.0006387900000000, -0.0001909800000000, 0.0029430300000000 ] - [ -0.0028817300000000, 0.0112686600000000, 0.0031681300000000 ] - [ 0.0000571500000000, 0.0006882800000000, 0.0017699700000000 ] - [ -0.0027010600000000, -0.0004953700000000, -0.0004869900000000 ] - [ 0.0293450200000000, -0.0059913800000000, -0.0074819100000000 ] - [ -0.0003703800000000, 0.0000845900000000, 0.0008983600000000 ] - [ 0.0008554900000000, 0.0022133300000000, -0.0014722000000000 ] - [ -0.0032441500000000, 0.0002501400000000, 0.0106759300000000 ] - [ -0.0005936300000000, 0.0002416100000000, 0.0013478600000000 ] - [ -0.0031696800000000, -0.0041726200000000, -0.0041467000000000 ] - [ -0.0015757200000000, -0.0016668900000000, 0.0049066100000000 ] - [ 0.0036131000000000, -0.0019400200000000, -0.0011300200000000 ] - [ -0.0006783500000000, 0.0238681400000000, -0.2916876200000000 ] - [ -0.0000572600000000, 0.0008598100000000, 0.0024126200000000 ] - [ -0.0019158400000000, -0.0012344100000000, -0.0023006600000000 ] - [ -0.0009223600000000, -0.0006753900000000, 0.0039214100000000 ] - [ -0.0007561800000000, 0.0003085500000000, 0.0033603000000000 ] - [ 0.0203973600000000, 0.0034838000000000, -0.0268733700000000 ] - [ -0.0002335400000000, 0.0008559400000000, 0.0024843200000000 ] - [ -0.0017697400000000, 0.0009312900000000, -0.0027594600000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001016600000000, 0.0016314900000000, -0.0067032100000000 ] - [ -0.0006062700000000, 0.0002216100000000, 0.0006367600000000 ] - [ 0.0003782600000000, 0.0000228200000000, -0.0009325700000000 ] - [ -0.0017255900000000, 0.0003464100000000, 0.0020452300000000 ] - [ -0.0003302500000000, -0.0000595600000000, 0.0003319700000000 ] - [ -0.0492587400000000, -0.0271078200000000, -0.0728690800000000 ] - [ -0.0031780900000000, -0.0005665200000000, 0.0034606200000000 ] - [ 0.0003350300000000, 0.0000207100000000, -0.0008673300000000 ] - [ 0.0034737700000000, 0.0049892200000000, -0.0009602400000000 ] - [ 0.0002175100000000, -0.0002424500000000, 0.0019192700000000 ] - [ -0.0011207100000000, -0.0002109300000000, -0.0017179300000000 ] - [ 0.0005613500000000, -0.0001555500000000, 0.0014722400000000 ] - [ 0.0003726300000000, 0.0003025500000000, 0.0013418000000000 ] - [ 0.0003788800000000, 0.0543161600000000, -0.1000414400000000 ] - [ 0.0010002000000000, 0.0006750700000000, 0.0031715900000000 ] - [ -0.0009999700000000, 0.0001082000000000, -0.0013435000000000 ] - [ -0.0000170600000000, -0.0005720700000000, -0.0004593200000000 ] - [ -0.0004579500000000, 0.0002031900000000, 0.0010006600000000 ] - [ 0.0016482100000000, -0.0005205700000000, 0.0009530400000000 ] - [ -0.0007249800000000, 0.0016425400000000, 0.0024215700000000 ] - [ -0.0003248300000000, -0.0000545000000000, 0.0006996400000000 ] - [ 0.0058715100000000, 0.0009710700000000, 0.0050931100000000 ] - [ -0.0030356100000000, -0.0032440200000000, 0.0134217400000000 ] - [ 0.0008348200000000, 0.0003812300000000, 0.0006987800000000 ] - [ -0.0003150100000000, -0.0032784100000000, -0.0004013900000000 ] - [ 0.0000738900000000, 0.0001874400000000, 0.0025106600000000 ] - [ -0.0132613900000000, -0.0020033500000000, -0.0004347800000000 ] - [ -0.0026213000000000, 0.0004001100000000, -0.0027701300000000 ] - [ 0.0005323300000000, -0.0000320500000000, 0.0007354700000000 ] - [ 0.0135745700000000, -0.0199268900000000, -0.0311529500000000 ] - [ 0.0000098600000000, -0.0004119600000000, 0.0014921100000000 ] - [ -0.0023610600000000, -0.0008909000000000, -0.0013952500000000 ] - [ -0.0001965800000000, -0.0007306600000000, -0.0031267200000000 ] - [ -0.0002747800000000, 0.0000249000000000, 0.0011358000000000 ] - [ 0.0005806000000000, -0.0026821200000000, -0.0080666600000000 ] - [ 0.0005835900000000, -0.0013517800000000, 0.0035844700000000 ] - [ -0.0002191400000000, -0.0001023500000000, 0.0009188800000000 ] - [ 0.0071252300000000, 0.0037343200000000, -0.0115441000000000 ] - [ 0.0009098300000000, 0.0016465700000000, 0.0061222100000000 ] - [ 0.0001650300000000, 0.0009768300000000, -0.0031267700000000 ] - [ 0.0000148900000000, 0.0000645700000000, -0.0006985700000000 ] - [ -0.0010689700000000, -0.0000691600000000, 0.0005422900000000 ] - [ 0.0287288200000000, 0.0244544900000000, -0.0419846600000000 ] - [ -0.0015010500000000, 0.0004987000000000, 0.0016029400000000 ] - [ -0.0004135400000000, -0.0005507100000000, -0.0003715900000000 ] - [ 0.0002944100000000, 0.0016885500000000, 0.0014314800000000 ] - [ -0.0031449700000000, 0.0076489100000000, 0.0046822300000000 ] - [ 0.0006575200000000, -0.0001437500000000, 0.0011073200000000 ] - [ 0.0017280000000000, 0.0009267700000000, -0.0004570500000000 ] - [ -0.0003661900000000, -0.0015544300000000, 0.0025617000000000 ] - [ 0.0023843200000000, -0.0076212400000000, -0.0034113900000000 ] - [ -0.0001273000000000, 0.0002187500000000, 0.0003376500000000 ] - [ -0.0007041600000000, -0.0003389300000000, -0.0018127100000000 ] - [ 0.0001471500000000, 0.0002896900000000, 0.0022623400000000 ] - [ 0.0149466500000000, 0.0003651700000000, -0.0378729600000000 ] - [ -0.0002473100000000, 0.0000862800000000, 0.0013309100000000 ] - [ -0.0003441000000000, -0.0010075500000000, 0.0026589600000000 ] - [ -0.0036963600000000, 0.0044871100000000, -0.0008025300000000 ] - [ -0.0003937600000000, -0.0000166900000000, 0.0003596500000000 ] - [ -0.0019173900000000, -0.0009035400000000, -0.0018155700000000 ] - [ -0.0045472700000000, -0.0011654200000000, -0.0000686000000000 ] - [ -0.0006292700000000, 0.0002358000000000, 0.0008128100000000 ] - [ -0.0034831200000000, 0.0028756900000000, -0.0009435100000000 ] - [ -0.0001966400000000, 0.0002510900000000, 0.0009973600000000 ] - [ -0.0006010700000000, 0.0001068900000000, 0.0031205900000000 ] - [ -0.0005100700000000, 0.0003486100000000, -0.0002125200000000 ] - [ -0.0003166300000000, -0.0002566400000000, 0.0008474800000000 ] - [ 0.0000970100000000, 0.0004146000000000, 0.0012100000000000 ] - [ -0.0037739200000000, 0.0037784200000000, -0.0012516300000000 ] - [ -0.0011480500000000, -0.0004464000000000, -0.0020853000000000 ] - [ -0.0003994900000000, -0.0005084100000000, 0.0003787600000000 ] - [ -0.0003068900000000, 0.0004579500000000, -0.0006030000000000 ] - [ -0.0002759900000000, -0.0049462800000000, -0.0030420100000000 ] - [ 0.0031239200000000, 0.0019652600000000, -0.0019170600000000 ] - [ -0.0000685800000000, 0.0000061700000000, 0.0005605000000000 ] - [ 0.0017448400000000, -0.0003918500000000, -0.0016975900000000 ] - [ 0.0088617400000000, 0.0052396700000000, 0.0123600100000000 ] - [ 0.0007792000000000, 0.0001712100000000, -0.0012160500000000 ] - [ 0.0002435300000000, -0.0022991000000000, 0.0045032900000000 ] - [ 0.0002645400000000, 0.0004166100000000, -0.0083719100000000 ] - [ 0.0006886000000000, -0.0001669000000000, -0.0014326400000000 ] - [ 0.0033159500000000, -0.0011425200000000, 0.0041426300000000 ] - [ 0.0003720700000000, 0.0015775000000000, -0.0042574400000000 ] - [ 0.0103890800000000, 0.0013442300000000, 0.0119684700000000 ] - [ 0.0323638400000000, -0.0086040500000000, -0.0488280800000000 ] - [ -0.0008644600000000, -0.0000837900000000, -0.0016443800000000 ] - [ 0.0016773900000000, 0.0003783700000000, 0.0014425800000000 ] - [ -0.0017467600000000, -0.0035552300000000, -0.0071490100000000 ] - [ -0.0010529700000000, 0.0004441600000000, -0.0022547700000000 ] - [ 0.0033192400000000, -0.0110461800000000, -0.0037934500000000 ] - [ -0.0004589800000000, -0.0009387500000000, -0.0024640000000000 ] - [ 0.0031228200000000, 0.0002441800000000, 0.0011854400000000 ] - [ -0.0293796100000000, 0.0054713900000000, 0.0078838900000000 ] - [ 0.0004089400000000, -0.0006422400000000, -0.0012817300000000 ] - [ -0.0008987400000000, -0.0016723600000000, 0.0011029100000000 ] - [ 0.0032896000000000, 0.0003120400000000, -0.0102999200000000 ] - [ 0.0006271900000000, 0.0003159600000000, -0.0017356300000000 ] - [ 0.0031107000000000, 0.0047318100000000, 0.0044972000000000 ] - [ 0.0016228500000000, 0.0011032700000000, -0.0045285700000000 ] - [ -0.0036727300000000, 0.0013838400000000, 0.0007621800000000 ] - [ -0.0042946500000000, -0.0273504600000000, 0.2964981600000000 ] - [ 0.0013461800000000, 0.0002900700000000, -0.0022610200000000 ] - [ 0.0006174800000000, 0.0000886100000000, 0.0024443500000000 ] - [ 0.0022205900000000, -0.0004706100000000, -0.0040734900000000 ] - [ 0.0020313900000000, -0.0014399500000000, -0.0032121400000000 ] - [ -0.0216962200000000, -0.0045053900000000, 0.0267150100000000 ] - [ 0.0015323900000000, 0.0002840300000000, -0.0026290900000000 ] - [ 0.0004748900000000, 0.0002141200000000, 0.0029162900000000 ]